GENERAL INFO

Title: 000110981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -621.030422072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1697 -0.3260 -0.9648 4.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8199 -92.9168 -90.0715 -1.0593 6.6725 -0.6928

JOB |

Energies

Energy Value Units
SCF Done: -621.030431798 Eh
Zero-point correction 0.322489 Eh
Thermal correction to Energy 0.339731 Eh
Thermal correction to Enthalpy 0.340675 Eh
Thermal correction to Gibbs Free Energy 0.277404 Eh
Sum of electronic and zero-point Energies -620.707943 Eh
Sum of electronic and thermal Energies -620.690701 Eh
Sum of electronic and thermal Enthalpies -620.689757 Eh
Sum of electronic and thermal Free Energies -620.753028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1538 -0.1287 1.0783 4.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8103 -92.7038 -90.6402 2.1105 6.9435 1.0163

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