GENERAL INFO

Title: 000111524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88441
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: -696.124315121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1180 1.7305 0.9142 2.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8288 -102.4580 -98.0219 -8.0988 -7.1075 -3.4526

JOB |

Energies

Energy Value Units
SCF Done: -696.124251311 Eh
Zero-point correction 0.325036 Eh
Thermal correction to Energy 0.344120 Eh
Thermal correction to Enthalpy 0.345065 Eh
Thermal correction to Gibbs Free Energy 0.274665 Eh
Sum of electronic and zero-point Energies -695.799215 Eh
Sum of electronic and thermal Energies -695.780131 Eh
Sum of electronic and thermal Enthalpies -695.779187 Eh
Sum of electronic and thermal Free Energies -695.849587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2910 1.4940 0.9140 2.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0762 -100.9286 -98.0261 -9.9797 -7.6696 -2.8106

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