GENERAL INFO

Title: 000106991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86241
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: -616.525295007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4469 0.6228 1.4554 1.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9747 -85.9625 -84.0067 -0.7669 -3.4667 0.9011

JOB |

Energies

Energy Value Units
SCF Done: -616.525289889 Eh
Zero-point correction 0.249392 Eh
Thermal correction to Energy 0.262863 Eh
Thermal correction to Enthalpy 0.263807 Eh
Thermal correction to Gibbs Free Energy 0.208606 Eh
Sum of electronic and zero-point Energies -616.275898 Eh
Sum of electronic and thermal Energies -616.262427 Eh
Sum of electronic and thermal Enthalpies -616.261483 Eh
Sum of electronic and thermal Free Energies -616.316684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4731 1.4487 0.6192 1.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9823 -83.7405 -85.9757 3.5055 0.8054 0.9427

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