GENERAL INFO

Title: 000181627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106037
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: -616.488453288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9149 -4.0394 0.2403 4.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4753 -86.3501 -85.9183 6.8141 -0.1900 -2.6957

JOB |

Energies

Energy Value Units
SCF Done: -616.488501490 Eh
Zero-point correction 0.249076 Eh
Thermal correction to Energy 0.263812 Eh
Thermal correction to Enthalpy 0.264756 Eh
Thermal correction to Gibbs Free Energy 0.206270 Eh
Sum of electronic and zero-point Energies -616.239425 Eh
Sum of electronic and thermal Energies -616.224689 Eh
Sum of electronic and thermal Enthalpies -616.223745 Eh
Sum of electronic and thermal Free Energies -616.282231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9424 4.0135 0.4615 4.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7532 -85.9226 -86.7244 -5.8838 -1.1783 -2.2620

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