GENERAL INFO

Title: 000095615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60821
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: -619.874083055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9858 -1.1073 2.6223 3.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5548 -91.7080 -92.0032 -6.7523 6.5367 0.6255

JOB |

Energies

Energy Value Units
SCF Done: -619.874091271 Eh
Zero-point correction 0.300953 Eh
Thermal correction to Energy 0.317820 Eh
Thermal correction to Enthalpy 0.318764 Eh
Thermal correction to Gibbs Free Energy 0.254590 Eh
Sum of electronic and zero-point Energies -619.573138 Eh
Sum of electronic and thermal Energies -619.556271 Eh
Sum of electronic and thermal Enthalpies -619.555327 Eh
Sum of electronic and thermal Free Energies -619.619501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8984 -0.8498 -2.7471 3.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8050 -92.0019 -92.5623 5.8293 7.2313 -0.8924

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