GENERAL INFO

Title: 000090099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57586
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: -542.555533242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9419 1.1423 -0.2245 1.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6698 -77.8907 -83.3727 0.5198 -0.0676 -1.3603

JOB |

Energies

Energy Value Units
SCF Done: -542.555563912 Eh
Zero-point correction 0.268555 Eh
Thermal correction to Energy 0.283027 Eh
Thermal correction to Enthalpy 0.283971 Eh
Thermal correction to Gibbs Free Energy 0.225437 Eh
Sum of electronic and zero-point Energies -542.287009 Eh
Sum of electronic and thermal Energies -542.272537 Eh
Sum of electronic and thermal Enthalpies -542.271593 Eh
Sum of electronic and thermal Free Energies -542.330127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9480 -1.1587 0.0308 1.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9354 -77.6760 -83.6982 0.2702 0.2149 0.1322

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