GENERAL INFO

Title: 000226941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.029473170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3118 -1.5614 -0.5924 1.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0100 -98.6023 -98.2496 2.4493 -0.9347 1.2773

JOB |

Energies

Energy Value Units
SCF Done: -695.029444533 Eh
Zero-point correction 0.306823 Eh
Thermal correction to Energy 0.324227 Eh
Thermal correction to Enthalpy 0.325171 Eh
Thermal correction to Gibbs Free Energy 0.259978 Eh
Sum of electronic and zero-point Energies -694.722622 Eh
Sum of electronic and thermal Energies -694.705218 Eh
Sum of electronic and thermal Enthalpies -694.704274 Eh
Sum of electronic and thermal Free Energies -694.769467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3416 -1.6607 -0.1086 1.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3471 -97.7338 -98.9261 2.7482 -2.0546 0.8915

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