GENERAL INFO

Title: 000138986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 2
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: -497.516569578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5651 0.1169 0.0238 0.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7147 -60.7941 -67.7069 3.9784 -0.2475 -0.3461

JOB |

Energies

Energy Value Units
SCF Done: -497.516569147 Eh
Zero-point correction 0.144963 Eh
Thermal correction to Energy 0.153395 Eh
Thermal correction to Enthalpy 0.154339 Eh
Thermal correction to Gibbs Free Energy 0.111246 Eh
Sum of electronic and zero-point Energies -497.371606 Eh
Sum of electronic and thermal Energies -497.363174 Eh
Sum of electronic and thermal Enthalpies -497.362230 Eh
Sum of electronic and thermal Free Energies -497.405324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5641 0.1197 0.0318 0.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7035 -60.8273 -67.7245 3.9272 -0.0923 -0.0183

Report data Creative Commons License
This HTML file Creative Commons License