GENERAL INFO

Title: 000086208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 1
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: -579.390887297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3931 -0.5038 -2.8001 3.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1143 -78.0278 -96.7278 1.2807 13.0514 -2.4409

JOB |

Energies

Energy Value Units
SCF Done: -579.390922560 Eh
Zero-point correction 0.250347 Eh
Thermal correction to Energy 0.265058 Eh
Thermal correction to Enthalpy 0.266003 Eh
Thermal correction to Gibbs Free Energy 0.206686 Eh
Sum of electronic and zero-point Energies -579.140576 Eh
Sum of electronic and thermal Energies -579.125864 Eh
Sum of electronic and thermal Enthalpies -579.124920 Eh
Sum of electronic and thermal Free Energies -579.184236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8230 0.9989 2.2029 3.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8403 -79.5942 -91.1751 -4.4624 -13.0781 -5.0824

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