GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496292
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14O7
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -535.322693656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9771 -2.0400 -0.8808 4.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9889 -57.5475 -36.2147 -3.4376 -6.1503 -4.7762

JOB |

Energies

Energy Value Units
SCF Done: -535.322693656 Eh
Zero-point correction 0.176417 Eh
Thermal correction to Energy 0.193219 Eh
Thermal correction to Enthalpy 0.194164 Eh
Thermal correction to Gibbs Free Energy 0.133958 Eh
Sum of electronic and zero-point Energies -535.146276 Eh
Sum of electronic and thermal Energies -535.129474 Eh
Sum of electronic and thermal Enthalpies -535.128530 Eh
Sum of electronic and thermal Free Energies -535.188735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9771 -2.0400 -0.8808 4.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9889 -57.5475 -36.2147 -3.4376 -6.1503 -4.7762

JOB |

Energies

Energy Value Units
SCF Done: -535.322693656 Eh

Energy Value Units
HF -535.3226937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9771 -2.0400 -0.8808 4.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9889 -57.5475 -36.2147 -3.4376 -6.1503 -4.7762

JOB |

Energies

Energy Value Units
SCF Done: -535.322693656 Eh

Energy Value Units
HF -535.3226937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9771 -2.0400 -0.8808 4.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9889 -57.5475 -36.2147 -3.4376 -6.1503 -4.7762

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -535.344500231 Eh

Energy Value Units
HF -535.3445002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7600 -1.9223 -0.8346 4.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0669 -56.5088 -36.1706 -3.1497 -5.8022 -4.5265

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