GENERAL INFO

Title: 000137080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71282
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: -422.647990967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7700 2.3308 -0.0007 3.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0194 -59.7904 -52.6358 -7.8793 -0.0067 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -422.647990949 Eh
Zero-point correction 0.153873 Eh
Thermal correction to Energy 0.163616 Eh
Thermal correction to Enthalpy 0.164561 Eh
Thermal correction to Gibbs Free Energy 0.119494 Eh
Sum of electronic and zero-point Energies -422.494118 Eh
Sum of electronic and thermal Energies -422.484375 Eh
Sum of electronic and thermal Enthalpies -422.483430 Eh
Sum of electronic and thermal Free Energies -422.528497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7880 -2.3093 0.0017 3.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0160 -59.9144 -52.6357 8.0585 -0.0002 0.0005

Report data Creative Commons License
This HTML file Creative Commons License