GENERAL INFO

Title: 000277457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O
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: -619.844803717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3549 -3.1364 0.5035 4.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1189 -94.6283 -91.6640 15.9000 -2.6884 0.8012

JOB |

Energies

Energy Value Units
SCF Done: -619.844755047 Eh
Zero-point correction 0.303701 Eh
Thermal correction to Energy 0.317770 Eh
Thermal correction to Enthalpy 0.318714 Eh
Thermal correction to Gibbs Free Energy 0.263887 Eh
Sum of electronic and zero-point Energies -619.541054 Eh
Sum of electronic and thermal Energies -619.526985 Eh
Sum of electronic and thermal Enthalpies -619.526041 Eh
Sum of electronic and thermal Free Energies -619.580868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3763 -3.1527 0.0423 4.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7765 -94.8573 -91.4824 16.3899 -0.2361 -0.1328

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