GENERAL INFO

Title: 000009024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8355
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: -616.529931944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2243 -1.9486 -0.3003 1.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5935 -86.1179 -83.7077 4.1157 -2.2418 -3.3944

JOB |

Energies

Energy Value Units
SCF Done: -616.529931317 Eh
Zero-point correction 0.249848 Eh
Thermal correction to Energy 0.263727 Eh
Thermal correction to Enthalpy 0.264671 Eh
Thermal correction to Gibbs Free Energy 0.208925 Eh
Sum of electronic and zero-point Energies -616.280084 Eh
Sum of electronic and thermal Energies -616.266204 Eh
Sum of electronic and thermal Enthalpies -616.265260 Eh
Sum of electronic and thermal Free Energies -616.321006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2428 1.9207 0.4360 1.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5055 -85.6034 -84.3008 -4.1219 1.7991 -3.5211

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