GENERAL INFO

Title: 000221612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132713
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: -461.915115950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3324 -2.1741 0.5251 5.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1060 -59.9970 -57.5134 -5.3132 1.1455 0.3404

JOB |

Energies

Energy Value Units
SCF Done: -461.915114145 Eh
Zero-point correction 0.187867 Eh
Thermal correction to Energy 0.196313 Eh
Thermal correction to Enthalpy 0.197258 Eh
Thermal correction to Gibbs Free Energy 0.154823 Eh
Sum of electronic and zero-point Energies -461.727248 Eh
Sum of electronic and thermal Energies -461.718801 Eh
Sum of electronic and thermal Enthalpies -461.717856 Eh
Sum of electronic and thermal Free Energies -461.760291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3261 2.1944 0.5047 5.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7283 -60.0616 -57.5078 -5.5354 -1.1269 -0.3282

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