GENERAL INFO

Title: 000092013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60302
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: -621.059121701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9746 1.1334 -0.1746 2.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8564 -96.1348 -89.0350 8.7696 3.6180 -5.0293

JOB |

Energies

Energy Value Units
SCF Done: -621.059053418 Eh
Zero-point correction 0.324052 Eh
Thermal correction to Energy 0.341045 Eh
Thermal correction to Enthalpy 0.341989 Eh
Thermal correction to Gibbs Free Energy 0.279204 Eh
Sum of electronic and zero-point Energies -620.735001 Eh
Sum of electronic and thermal Energies -620.718008 Eh
Sum of electronic and thermal Enthalpies -620.717064 Eh
Sum of electronic and thermal Free Energies -620.779849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9269 -0.9809 -0.7328 2.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2809 -99.0649 -86.5437 9.3840 1.2242 -0.1558

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