GENERAL INFO

Title: 000161936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -696.141832859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0174 -0.3702 0.8088 2.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5221 -93.6585 -91.8921 -5.0769 2.8652 -1.2686

JOB |

Energies

Energy Value Units
SCF Done: -696.141834057 Eh
Zero-point correction 0.326774 Eh
Thermal correction to Energy 0.345026 Eh
Thermal correction to Enthalpy 0.345970 Eh
Thermal correction to Gibbs Free Energy 0.281192 Eh
Sum of electronic and zero-point Energies -695.815060 Eh
Sum of electronic and thermal Energies -695.796808 Eh
Sum of electronic and thermal Enthalpies -695.795864 Eh
Sum of electronic and thermal Free Energies -695.860642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9991 -0.3888 -0.8449 2.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5205 -93.7025 -92.1415 5.2850 3.2301 1.1162

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