GENERAL INFO

Title: 000014327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -541.372486345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5438 1.5945 0.1612 1.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9680 -73.6154 -82.4326 -8.8452 -0.8579 0.9452

JOB |

Energies

Energy Value Units
SCF Done: -541.372521361 Eh
Zero-point correction 0.250069 Eh
Thermal correction to Energy 0.261805 Eh
Thermal correction to Enthalpy 0.262750 Eh
Thermal correction to Gibbs Free Energy 0.212095 Eh
Sum of electronic and zero-point Energies -541.122452 Eh
Sum of electronic and thermal Energies -541.110716 Eh
Sum of electronic and thermal Enthalpies -541.109772 Eh
Sum of electronic and thermal Free Energies -541.160426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5367 1.5605 -0.3748 1.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9861 -74.1162 -82.0128 8.7884 -2.1022 -2.0919

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