GENERAL INFO

Title: 000135255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69068
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: -733.073089368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1646 3.4503 -1.8420 4.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6778 -104.5112 -100.8485 9.3771 4.8749 1.2921

JOB |

Energies

Energy Value Units
SCF Done: -733.073082840 Eh
Zero-point correction 0.312167 Eh
Thermal correction to Energy 0.330209 Eh
Thermal correction to Enthalpy 0.331154 Eh
Thermal correction to Gibbs Free Energy 0.265760 Eh
Sum of electronic and zero-point Energies -732.760916 Eh
Sum of electronic and thermal Energies -732.742874 Eh
Sum of electronic and thermal Enthalpies -732.741929 Eh
Sum of electronic and thermal Free Energies -732.807323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1908 3.4538 1.8186 4.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8003 -104.3285 -100.9733 -9.7131 4.6621 -1.1092

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