GENERAL INFO

Title: 000009211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -422.395117447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1789 1.1445 0.0037 1.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4324 -54.7264 -62.6432 -1.1677 -0.0053 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -422.395119543 Eh
Zero-point correction 0.142348 Eh
Thermal correction to Energy 0.149203 Eh
Thermal correction to Enthalpy 0.150147 Eh
Thermal correction to Gibbs Free Energy 0.110960 Eh
Sum of electronic and zero-point Energies -422.252771 Eh
Sum of electronic and thermal Energies -422.245916 Eh
Sum of electronic and thermal Enthalpies -422.244972 Eh
Sum of electronic and thermal Free Energies -422.284159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1524 1.1712 0.0037 1.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6018 -54.6352 -62.6432 -1.3163 -0.0052 -0.0065

Report data Creative Commons License
This HTML file Creative Commons License