GENERAL INFO

Title: 000066258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -619.837406755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6120 2.5530 -0.7781 4.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3164 -91.0214 -92.5640 -13.0419 4.2258 -0.4065

JOB |

Energies

Energy Value Units
SCF Done: -619.837341389 Eh
Zero-point correction 0.302368 Eh
Thermal correction to Energy 0.317938 Eh
Thermal correction to Enthalpy 0.318882 Eh
Thermal correction to Gibbs Free Energy 0.259246 Eh
Sum of electronic and zero-point Energies -619.534974 Eh
Sum of electronic and thermal Energies -619.519403 Eh
Sum of electronic and thermal Enthalpies -619.518459 Eh
Sum of electronic and thermal Free Energies -619.578095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5681 2.6506 0.6448 4.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0130 -91.5157 -92.6380 13.4416 3.4978 0.1843

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