GENERAL INFO

Title: 000259856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159908
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: -616.504113875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3183 1.3904 1.6488 3.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9320 -79.8362 -89.2559 4.5337 -7.3873 -0.5178

JOB |

Energies

Energy Value Units
SCF Done: -616.504114587 Eh
Zero-point correction 0.252955 Eh
Thermal correction to Energy 0.266425 Eh
Thermal correction to Enthalpy 0.267369 Eh
Thermal correction to Gibbs Free Energy 0.213652 Eh
Sum of electronic and zero-point Energies -616.251160 Eh
Sum of electronic and thermal Energies -616.237690 Eh
Sum of electronic and thermal Enthalpies -616.236746 Eh
Sum of electronic and thermal Free Energies -616.290462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3017 1.3558 -1.6996 3.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7477 -79.7811 -89.3883 -4.7505 -7.1414 0.2572

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