GENERAL INFO

Title: 000017738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -460.710111157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6913 -2.2078 -0.0004 2.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7004 -56.5483 -63.0021 5.6089 0.0069 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -460.710115020 Eh
Zero-point correction 0.160330 Eh
Thermal correction to Energy 0.170567 Eh
Thermal correction to Enthalpy 0.171512 Eh
Thermal correction to Gibbs Free Energy 0.125649 Eh
Sum of electronic and zero-point Energies -460.549785 Eh
Sum of electronic and thermal Energies -460.539548 Eh
Sum of electronic and thermal Enthalpies -460.538603 Eh
Sum of electronic and thermal Free Energies -460.584466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7006 -2.2049 -0.0012 2.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6365 -56.4257 -63.0021 5.6256 0.0067 0.0033

Report data Creative Commons License
This HTML file Creative Commons License