GENERAL INFO

Title: 000106593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84414
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: -734.278239142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8674 -2.0040 0.0707 2.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7105 -105.9225 -106.3364 -9.0168 -0.1893 0.0645

JOB |

Energies

Energy Value Units
SCF Done: -734.278245106 Eh
Zero-point correction 0.335125 Eh
Thermal correction to Energy 0.353784 Eh
Thermal correction to Enthalpy 0.354728 Eh
Thermal correction to Gibbs Free Energy 0.284993 Eh
Sum of electronic and zero-point Energies -733.943120 Eh
Sum of electronic and thermal Energies -733.924461 Eh
Sum of electronic and thermal Enthalpies -733.923517 Eh
Sum of electronic and thermal Free Energies -733.993253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8882 1.9960 -0.0221 2.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4289 -105.7642 -106.3361 9.8045 0.2775 -0.0538

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