GENERAL INFO

Title: 000074048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -542.569079520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7480 0.7375 0.0151 1.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8381 -70.5090 -83.8567 2.3916 0.0505 0.0782

JOB |

Energies

Energy Value Units
SCF Done: -542.569072312 Eh
Zero-point correction 0.266875 Eh
Thermal correction to Energy 0.281501 Eh
Thermal correction to Enthalpy 0.282445 Eh
Thermal correction to Gibbs Free Energy 0.227228 Eh
Sum of electronic and zero-point Energies -542.302198 Eh
Sum of electronic and thermal Energies -542.287571 Eh
Sum of electronic and thermal Enthalpies -542.286627 Eh
Sum of electronic and thermal Free Energies -542.341844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7543 -0.7225 0.0006 1.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6010 -70.5273 -83.8573 2.5142 0.0013 0.0013

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