GENERAL INFO

Title: 000099975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -498.686195771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1166 0.0302 -1.3831 1.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5545 -57.7596 -71.2473 0.2258 -9.9086 0.3104

JOB |

Energies

Energy Value Units
SCF Done: -498.686205898 Eh
Zero-point correction 0.167725 Eh
Thermal correction to Energy 0.176749 Eh
Thermal correction to Enthalpy 0.177693 Eh
Thermal correction to Gibbs Free Energy 0.133940 Eh
Sum of electronic and zero-point Energies -498.518481 Eh
Sum of electronic and thermal Energies -498.509457 Eh
Sum of electronic and thermal Enthalpies -498.508512 Eh
Sum of electronic and thermal Free Energies -498.552266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0253 -0.0038 -1.4526 1.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6804 -57.7522 -70.0639 0.0046 -10.2795 0.0056

Report data Creative Commons License
This HTML file Creative Commons License