GENERAL INFO

Title: 000179791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109874
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: -616.473844468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2545 -1.6235 0.0285 2.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9860 -80.8767 -88.4716 6.0008 -1.4279 -1.8605

JOB |

Energies

Energy Value Units
SCF Done: -616.473851178 Eh
Zero-point correction 0.249086 Eh
Thermal correction to Energy 0.264172 Eh
Thermal correction to Enthalpy 0.265116 Eh
Thermal correction to Gibbs Free Energy 0.206938 Eh
Sum of electronic and zero-point Energies -616.224765 Eh
Sum of electronic and thermal Energies -616.209679 Eh
Sum of electronic and thermal Enthalpies -616.208735 Eh
Sum of electronic and thermal Free Energies -616.266913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1684 -1.6836 0.1079 2.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1640 -81.2997 -88.7687 -5.2268 -0.4071 0.5732

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