GENERAL INFO

Title: 000290963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.503689245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0768 -1.3005 2.5688 5.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9962 -77.9902 -87.6351 5.9318 -3.7443 3.2907

JOB |

Energies

Energy Value Units
SCF Done: -616.503731016 Eh
Zero-point correction 0.253354 Eh
Thermal correction to Energy 0.266480 Eh
Thermal correction to Enthalpy 0.267424 Eh
Thermal correction to Gibbs Free Energy 0.214266 Eh
Sum of electronic and zero-point Energies -616.250377 Eh
Sum of electronic and thermal Energies -616.237251 Eh
Sum of electronic and thermal Enthalpies -616.236307 Eh
Sum of electronic and thermal Free Energies -616.289465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1434 1.3967 -2.3787 5.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5629 -77.4127 -88.1578 -5.0491 4.4089 3.0811

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