GENERAL INFO

Title: 000111400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88497
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: -696.143039514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0376 0.5600 0.7570 1.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5087 -99.3913 -95.3410 -5.2978 -4.8570 1.8176

JOB |

Energies

Energy Value Units
SCF Done: -696.143015343 Eh
Zero-point correction 0.328448 Eh
Thermal correction to Energy 0.345445 Eh
Thermal correction to Enthalpy 0.346389 Eh
Thermal correction to Gibbs Free Energy 0.284831 Eh
Sum of electronic and zero-point Energies -695.814567 Eh
Sum of electronic and thermal Energies -695.797570 Eh
Sum of electronic and thermal Enthalpies -695.796626 Eh
Sum of electronic and thermal Free Energies -695.858184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0151 -0.6134 -0.7461 1.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8724 -99.0583 -95.3729 5.5989 4.6179 2.2190

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