GENERAL INFO

Title: 000007658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -616.522930341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7451 0.6727 1.2591 1.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4557 -77.6186 -86.9548 -6.4219 -8.6143 -2.5063

JOB |

Energies

Energy Value Units
SCF Done: -616.522889736 Eh
Zero-point correction 0.251210 Eh
Thermal correction to Energy 0.265866 Eh
Thermal correction to Enthalpy 0.266810 Eh
Thermal correction to Gibbs Free Energy 0.205557 Eh
Sum of electronic and zero-point Energies -616.271680 Eh
Sum of electronic and thermal Energies -616.257024 Eh
Sum of electronic and thermal Enthalpies -616.256079 Eh
Sum of electronic and thermal Free Energies -616.317332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6960 0.7816 1.2239 1.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3872 -78.6417 -86.7265 -6.9491 -7.7921 -3.4979

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