GENERAL INFO

Title: 000118161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93175
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: -619.876584623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4298 1.4656 0.0379 2.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2210 -83.7168 -95.3425 -6.0352 0.1926 0.0863

JOB |

Energies

Energy Value Units
SCF Done: -619.876587333 Eh
Zero-point correction 0.301590 Eh
Thermal correction to Energy 0.317258 Eh
Thermal correction to Enthalpy 0.318202 Eh
Thermal correction to Gibbs Free Energy 0.261262 Eh
Sum of electronic and zero-point Energies -619.574997 Eh
Sum of electronic and thermal Energies -619.559329 Eh
Sum of electronic and thermal Enthalpies -619.558385 Eh
Sum of electronic and thermal Free Energies -619.615325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3925 1.5010 -0.0421 2.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1799 -84.1307 -95.3408 6.5099 0.2001 -0.0836

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