GENERAL INFO

Title: 000166527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103587
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: -619.862060859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4472 0.7451 1.0558 1.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7500 -84.4957 -93.2123 0.4395 2.7255 1.2624

JOB |

Energies

Energy Value Units
SCF Done: -619.862126808 Eh
Zero-point correction 0.306578 Eh
Thermal correction to Energy 0.320779 Eh
Thermal correction to Enthalpy 0.321724 Eh
Thermal correction to Gibbs Free Energy 0.263662 Eh
Sum of electronic and zero-point Energies -619.555548 Eh
Sum of electronic and thermal Energies -619.541347 Eh
Sum of electronic and thermal Enthalpies -619.540403 Eh
Sum of electronic and thermal Free Energies -619.598465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4013 -0.7421 1.1173 1.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0768 -84.6080 -93.3536 0.6594 -2.7751 -1.3326

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