GENERAL INFO

Title: 000007584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4280
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: -619.841448514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8823 0.2321 1.1732 1.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4626 -93.8180 -90.6453 -1.1200 -2.2493 -5.7417

JOB |

Energies

Energy Value Units
SCF Done: -619.841409091 Eh
Zero-point correction 0.302573 Eh
Thermal correction to Energy 0.318963 Eh
Thermal correction to Enthalpy 0.319907 Eh
Thermal correction to Gibbs Free Energy 0.256382 Eh
Sum of electronic and zero-point Energies -619.538836 Eh
Sum of electronic and thermal Energies -619.522446 Eh
Sum of electronic and thermal Enthalpies -619.521502 Eh
Sum of electronic and thermal Free Energies -619.585027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8957 -1.0453 -0.5592 1.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0614 -97.3479 -86.9146 2.2393 0.3629 2.7714

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