GENERAL INFO

Title: 000036654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -461.891803883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7994 4.0059 0.7614 4.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6144 -63.8005 -59.6557 -9.6589 -2.8811 -0.0387

JOB |

Energies

Energy Value Units
SCF Done: -461.891802472 Eh
Zero-point correction 0.183085 Eh
Thermal correction to Energy 0.193713 Eh
Thermal correction to Enthalpy 0.194657 Eh
Thermal correction to Gibbs Free Energy 0.145892 Eh
Sum of electronic and zero-point Energies -461.708718 Eh
Sum of electronic and thermal Energies -461.698090 Eh
Sum of electronic and thermal Enthalpies -461.697146 Eh
Sum of electronic and thermal Free Energies -461.745911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7268 4.0395 0.7522 4.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7826 -64.1465 -59.6566 -10.2104 -2.9931 -0.1030

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