GENERAL INFO

Title: 000091198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 2
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: -734.244664761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2439 0.2553 -0.6799 1.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6803 -103.0727 -103.6001 0.4839 -0.8078 0.6355

JOB |

Energies

Energy Value Units
SCF Done: -734.244770646 Eh
Zero-point correction 0.335924 Eh
Thermal correction to Energy 0.353101 Eh
Thermal correction to Enthalpy 0.354045 Eh
Thermal correction to Gibbs Free Energy 0.291499 Eh
Sum of electronic and zero-point Energies -733.908847 Eh
Sum of electronic and thermal Energies -733.891670 Eh
Sum of electronic and thermal Enthalpies -733.890725 Eh
Sum of electronic and thermal Free Energies -733.953271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2415 -0.0582 0.7264 1.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1890 -102.7735 -103.8981 -0.2585 1.0322 0.3905

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