GENERAL INFO

Title: 000014514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -421.440971937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3063 1.5551 -0.0001 4.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6061 -49.5105 -53.8582 -5.6345 0.0020 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -421.440977371 Eh
Zero-point correction 0.131752 Eh
Thermal correction to Energy 0.140945 Eh
Thermal correction to Enthalpy 0.141889 Eh
Thermal correction to Gibbs Free Energy 0.096920 Eh
Sum of electronic and zero-point Energies -421.309225 Eh
Sum of electronic and thermal Energies -421.300033 Eh
Sum of electronic and thermal Enthalpies -421.299088 Eh
Sum of electronic and thermal Free Energies -421.344057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3365 -1.4688 0.0001 4.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7785 -49.5094 -53.8583 5.8678 -0.0020 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License