GENERAL INFO

Title: 000061519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 2
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: -658.094483916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0592 0.6076 0.7449 1.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9365 -89.8118 -91.9152 -8.9919 -2.0526 -4.5442

JOB |

Energies

Energy Value Units
SCF Done: -658.094425702 Eh
Zero-point correction 0.320517 Eh
Thermal correction to Energy 0.338552 Eh
Thermal correction to Enthalpy 0.339496 Eh
Thermal correction to Gibbs Free Energy 0.272602 Eh
Sum of electronic and zero-point Energies -657.773909 Eh
Sum of electronic and thermal Energies -657.755874 Eh
Sum of electronic and thermal Enthalpies -657.754929 Eh
Sum of electronic and thermal Free Energies -657.821824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1854 0.3517 0.7198 1.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6485 -92.4334 -92.6742 -7.2597 -1.2044 -5.2562

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