GENERAL INFO

Title: 000092330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -733.008739243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1587 0.6400 -0.3809 4.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7414 -103.0581 -108.8145 3.6309 -1.5614 9.2232

JOB |

Energies

Energy Value Units
SCF Done: -733.008710976 Eh
Zero-point correction 0.310711 Eh
Thermal correction to Energy 0.328076 Eh
Thermal correction to Enthalpy 0.329021 Eh
Thermal correction to Gibbs Free Energy 0.265794 Eh
Sum of electronic and zero-point Energies -732.698000 Eh
Sum of electronic and thermal Energies -732.680635 Eh
Sum of electronic and thermal Enthalpies -732.679690 Eh
Sum of electronic and thermal Free Energies -732.742917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1645 -0.5865 -0.4027 4.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3970 -102.9157 -109.0119 3.7805 1.4231 -9.1580

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