GENERAL INFO

Title: 000221693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
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: -770.157554137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1835 -0.9670 -2.6244 3.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6202 -93.2345 -106.3780 -2.1372 -10.9572 2.9982

JOB |

Energies

Energy Value Units
SCF Done: -770.157577577 Eh
Zero-point correction 0.309142 Eh
Thermal correction to Energy 0.327873 Eh
Thermal correction to Enthalpy 0.328817 Eh
Thermal correction to Gibbs Free Energy 0.259702 Eh
Sum of electronic and zero-point Energies -769.848436 Eh
Sum of electronic and thermal Energies -769.829705 Eh
Sum of electronic and thermal Enthalpies -769.828760 Eh
Sum of electronic and thermal Free Energies -769.897876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1804 1.8146 2.1301 3.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6521 -92.7206 -106.9319 5.7752 9.6665 -1.9575

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