GENERAL INFO

Title: 000103427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83719
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: -696.238716711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9053 0.6058 -4.5406 4.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6017 -95.2175 -104.7616 1.7955 -9.2063 2.4062

JOB |

Energies

Energy Value Units
SCF Done: -696.238690733 Eh
Zero-point correction 0.332810 Eh
Thermal correction to Energy 0.347942 Eh
Thermal correction to Enthalpy 0.348887 Eh
Thermal correction to Gibbs Free Energy 0.293048 Eh
Sum of electronic and zero-point Energies -695.905880 Eh
Sum of electronic and thermal Energies -695.890748 Eh
Sum of electronic and thermal Enthalpies -695.889804 Eh
Sum of electronic and thermal Free Energies -695.945643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8208 -0.6095 -4.5745 4.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3949 -95.2323 -105.1972 1.7991 9.3058 -2.5006

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