GENERAL INFO

Title: 000229895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141258
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: -695.021191414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2270 0.7241 1.4212 1.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0110 -99.0992 -97.0699 -0.2182 -0.9611 0.7367

JOB |

Energies

Energy Value Units
SCF Done: -695.021171843 Eh
Zero-point correction 0.306145 Eh
Thermal correction to Energy 0.322849 Eh
Thermal correction to Enthalpy 0.323793 Eh
Thermal correction to Gibbs Free Energy 0.258794 Eh
Sum of electronic and zero-point Energies -694.715027 Eh
Sum of electronic and thermal Energies -694.698323 Eh
Sum of electronic and thermal Enthalpies -694.697379 Eh
Sum of electronic and thermal Free Energies -694.762378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2260 -1.5949 0.0236 1.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1537 -96.7088 -99.2849 1.4375 0.2932 0.3790

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