GENERAL INFO

Title: 000221204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129837
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: -461.890972659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5487 -4.7364 -0.9241 5.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1416 -62.1206 -59.8366 -9.8491 -2.1003 -1.0066

JOB |

Energies

Energy Value Units
SCF Done: -461.890952013 Eh
Zero-point correction 0.183099 Eh
Thermal correction to Energy 0.193128 Eh
Thermal correction to Enthalpy 0.194072 Eh
Thermal correction to Gibbs Free Energy 0.146889 Eh
Sum of electronic and zero-point Energies -461.707853 Eh
Sum of electronic and thermal Energies -461.697824 Eh
Sum of electronic and thermal Enthalpies -461.696880 Eh
Sum of electronic and thermal Free Energies -461.744063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3610 -4.9578 -0.0135 5.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0634 -63.5413 -59.5459 -10.7395 -0.0354 -0.0078

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