GENERAL INFO

Title: 000166445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 1
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: -657.930653424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6459 -0.5256 2.5749 2.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6672 -91.0944 -102.5251 -0.6986 -7.8234 0.4761

JOB |

Energies

Energy Value Units
SCF Done: -657.930570363 Eh
Zero-point correction 0.309149 Eh
Thermal correction to Energy 0.325141 Eh
Thermal correction to Enthalpy 0.326085 Eh
Thermal correction to Gibbs Free Energy 0.265806 Eh
Sum of electronic and zero-point Energies -657.621421 Eh
Sum of electronic and thermal Energies -657.605429 Eh
Sum of electronic and thermal Enthalpies -657.604485 Eh
Sum of electronic and thermal Free Energies -657.664765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5987 -0.3624 -2.6143 2.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9654 -91.1865 -102.3046 1.2704 -7.8283 0.0942

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