GENERAL INFO

Title: 000093769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -422.639251158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8260 -4.7957 0.0472 5.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6743 -55.6156 -53.4280 -8.2855 -0.8452 -0.2095

JOB |

Energies

Energy Value Units
SCF Done: -422.639250717 Eh
Zero-point correction 0.155447 Eh
Thermal correction to Energy 0.164532 Eh
Thermal correction to Enthalpy 0.165476 Eh
Thermal correction to Gibbs Free Energy 0.120787 Eh
Sum of electronic and zero-point Energies -422.483804 Eh
Sum of electronic and thermal Energies -422.474719 Eh
Sum of electronic and thermal Enthalpies -422.473775 Eh
Sum of electronic and thermal Free Energies -422.518464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7962 4.8127 0.0752 5.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3331 -55.5522 -53.4198 -8.9041 0.8259 0.2502

Report data Creative Commons License
This HTML file Creative Commons License