GENERAL INFO

Title: 000167495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103402
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: -733.042036846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7876 -4.6087 -0.4771 5.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9578 -108.0979 -99.1431 15.2658 -0.4351 -0.8084

JOB |

Energies

Energy Value Units
SCF Done: -733.042004273 Eh
Zero-point correction 0.315150 Eh
Thermal correction to Energy 0.330807 Eh
Thermal correction to Enthalpy 0.331752 Eh
Thermal correction to Gibbs Free Energy 0.272531 Eh
Sum of electronic and zero-point Energies -732.726854 Eh
Sum of electronic and thermal Energies -732.711197 Eh
Sum of electronic and thermal Enthalpies -732.710253 Eh
Sum of electronic and thermal Free Energies -732.769474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6848 4.6798 0.3667 5.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1715 -109.1003 -99.1182 -15.3127 0.8535 -0.4892

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