GENERAL INFO

Title: 000273828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O2
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: -461.908894624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1993 -0.6390 2.0946 5.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9154 -57.6740 -58.7036 -1.9488 5.0216 1.2512

JOB |

Energies

Energy Value Units
SCF Done: -461.908890137 Eh
Zero-point correction 0.188696 Eh
Thermal correction to Energy 0.197065 Eh
Thermal correction to Enthalpy 0.198009 Eh
Thermal correction to Gibbs Free Energy 0.155823 Eh
Sum of electronic and zero-point Energies -461.720194 Eh
Sum of electronic and thermal Energies -461.711825 Eh
Sum of electronic and thermal Enthalpies -461.710881 Eh
Sum of electronic and thermal Free Energies -461.753067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1924 0.6046 2.1218 5.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4000 -57.6829 -58.7716 -1.9093 -5.2565 -1.2185

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