GENERAL INFO

Title: 000170036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 2
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: -695.040541963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6810 -1.2508 0.6885 3.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4654 -94.3029 -99.4449 10.0961 0.6323 1.9878

JOB |

Energies

Energy Value Units
SCF Done: -695.040550461 Eh
Zero-point correction 0.307329 Eh
Thermal correction to Energy 0.324666 Eh
Thermal correction to Enthalpy 0.325610 Eh
Thermal correction to Gibbs Free Energy 0.259180 Eh
Sum of electronic and zero-point Energies -694.733222 Eh
Sum of electronic and thermal Energies -694.715884 Eh
Sum of electronic and thermal Enthalpies -694.714940 Eh
Sum of electronic and thermal Free Energies -694.781371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6796 -0.9237 1.0917 3.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6843 -93.7314 -100.0719 9.9480 -3.2806 -0.2634

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