GENERAL INFO

Title: 000175394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107143
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: -621.028924279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3310 -0.7691 2.3683 2.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8352 -87.9407 -99.1900 -1.1159 5.7176 -5.4073

JOB |

Energies

Energy Value Units
SCF Done: -621.028941482 Eh
Zero-point correction 0.322422 Eh
Thermal correction to Energy 0.339854 Eh
Thermal correction to Enthalpy 0.340798 Eh
Thermal correction to Gibbs Free Energy 0.276525 Eh
Sum of electronic and zero-point Energies -620.706520 Eh
Sum of electronic and thermal Energies -620.689087 Eh
Sum of electronic and thermal Enthalpies -620.688143 Eh
Sum of electronic and thermal Free Energies -620.752417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2124 -0.8662 -2.3480 2.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4602 -87.9563 -99.5069 1.3520 6.2058 4.3844

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