GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496186
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: -535.322783243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1278 2.3647 -0.2961 2.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2827 -48.0215 -36.6589 -2.5524 -4.0153 4.1387

JOB |

Energies

Energy Value Units
SCF Done: -535.322783243 Eh
Zero-point correction 0.176516 Eh
Thermal correction to Energy 0.193458 Eh
Thermal correction to Enthalpy 0.194402 Eh
Thermal correction to Gibbs Free Energy 0.133697 Eh
Sum of electronic and zero-point Energies -535.146267 Eh
Sum of electronic and thermal Energies -535.129325 Eh
Sum of electronic and thermal Enthalpies -535.128381 Eh
Sum of electronic and thermal Free Energies -535.189086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1278 2.3647 -0.2961 2.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2827 -48.0215 -36.6589 -2.5524 -4.0153 4.1387

JOB |

Energies

Energy Value Units
SCF Done: -535.322783243 Eh

Energy Value Units
HF -535.3227832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1278 2.3647 -0.2961 2.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2827 -48.0215 -36.6589 -2.5524 -4.0153 4.1387

JOB |

Energies

Energy Value Units
SCF Done: -535.322783243 Eh

Energy Value Units
HF -535.3227832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1278 2.3647 -0.2961 2.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2827 -48.0215 -36.6589 -2.5524 -4.0153 4.1387

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.344597116 Eh

Energy Value Units
HF -535.3445971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1541 2.1651 -0.2778 2.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6091 -47.4987 -36.7301 -2.2578 -3.7005 3.9763

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