GENERAL INFO

Title: 000108235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -617.464435852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7475 2.1790 -0.1295 3.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0075 -85.3187 -91.8131 -0.7710 2.4744 -0.7893

JOB |

Energies

Energy Value Units
SCF Done: -617.464447837 Eh
Zero-point correction 0.259948 Eh
Thermal correction to Energy 0.273694 Eh
Thermal correction to Enthalpy 0.274638 Eh
Thermal correction to Gibbs Free Energy 0.217569 Eh
Sum of electronic and zero-point Energies -617.204500 Eh
Sum of electronic and thermal Energies -617.190754 Eh
Sum of electronic and thermal Enthalpies -617.189810 Eh
Sum of electronic and thermal Free Energies -617.246879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7250 -2.2097 0.0707 3.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5484 -85.2799 -91.8611 0.7204 -2.3898 -0.6628

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