GENERAL INFO

Title: 000255827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O2
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: -696.161892898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0692 -0.6962 2.2214 2.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0219 -96.4168 -102.5122 -2.8796 7.2845 1.8699

JOB |

Energies

Energy Value Units
SCF Done: -696.161935664 Eh
Zero-point correction 0.328643 Eh
Thermal correction to Energy 0.346087 Eh
Thermal correction to Enthalpy 0.347031 Eh
Thermal correction to Gibbs Free Energy 0.283705 Eh
Sum of electronic and zero-point Energies -695.833292 Eh
Sum of electronic and thermal Energies -695.815849 Eh
Sum of electronic and thermal Enthalpies -695.814905 Eh
Sum of electronic and thermal Free Energies -695.878231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0869 1.8252 1.4316 2.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1362 -100.2968 -98.5743 5.6073 5.6252 -3.4766

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