GENERAL INFO

Title: endothall_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375338
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H10O5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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: -687.242789339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9487 1.1106 0.9306 1.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8061 -77.0720 -83.5265 1.6077 5.1413 1.7938

JOB |

Energies

Energy Value Units
SCF Done: -687.242789339 Eh
Zero-point correction 0.182406 Eh
Thermal correction to Energy 0.193460 Eh
Thermal correction to Enthalpy 0.194404 Eh
Thermal correction to Gibbs Free Energy 0.143997 Eh
Sum of electronic and zero-point Energies -687.060383 Eh
Sum of electronic and thermal Energies -687.049329 Eh
Sum of electronic and thermal Enthalpies -687.048385 Eh
Sum of electronic and thermal Free Energies -687.098792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9487 1.1106 0.9306 1.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8061 -77.0720 -83.5265 1.6077 5.1413 1.7938

JOB |

Energies

Energy Value Units
SCF Done: -687.242789339 Eh

Energy Value Units
HF -687.2427893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9487 1.1106 0.9306 1.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8061 -77.0720 -83.5265 1.6077 5.1413 1.7938

JOB |

Energies

Energy Value Units
SCF Done: -687.242789339 Eh

Energy Value Units
HF -687.2427893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9487 1.1106 0.9306 1.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8061 -77.0720 -83.5265 1.6077 5.1413 1.7938

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -687.288095017 Eh

Energy Value Units
HF -687.288095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9160 1.1833 0.8478 1.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9399 -76.8746 -82.8893 1.7465 5.3002 1.7840

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