GENERAL INFO

Title: 000155901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95774
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: -696.178445167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7806 2.9507 -0.0140 6.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4058 -98.4805 -95.2380 -8.5940 0.7688 2.2898

JOB |

Energies

Energy Value Units
SCF Done: -696.178516326 Eh
Zero-point correction 0.329858 Eh
Thermal correction to Energy 0.346339 Eh
Thermal correction to Enthalpy 0.347283 Eh
Thermal correction to Gibbs Free Energy 0.288199 Eh
Sum of electronic and zero-point Energies -695.848659 Eh
Sum of electronic and thermal Energies -695.832178 Eh
Sum of electronic and thermal Enthalpies -695.831233 Eh
Sum of electronic and thermal Free Energies -695.890317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7528 -3.0026 -0.0966 6.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2020 -98.7019 -95.0125 8.9288 -0.6047 2.2338

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