GENERAL INFO

Title: 000061446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44824
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: -734.284286542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8552 -1.3696 -1.1597 1.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1931 -96.4158 -107.0683 -1.2074 2.3178 0.1015

JOB |

Energies

Energy Value Units
SCF Done: -734.284279135 Eh
Zero-point correction 0.333633 Eh
Thermal correction to Energy 0.352529 Eh
Thermal correction to Enthalpy 0.353473 Eh
Thermal correction to Gibbs Free Energy 0.283924 Eh
Sum of electronic and zero-point Energies -733.950646 Eh
Sum of electronic and thermal Energies -733.931750 Eh
Sum of electronic and thermal Enthalpies -733.930806 Eh
Sum of electronic and thermal Free Energies -734.000356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8714 1.3790 -1.1363 1.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4036 -96.4689 -107.1267 -1.4538 -1.9118 -0.0910

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