GENERAL INFO

Title: 000276331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O2
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: -656.956433696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8839 1.8630 0.0313 3.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5786 -89.6148 -95.7315 2.3954 -0.0299 0.0578

JOB |

Energies

Energy Value Units
SCF Done: -656.956436605 Eh
Zero-point correction 0.298375 Eh
Thermal correction to Energy 0.315545 Eh
Thermal correction to Enthalpy 0.316489 Eh
Thermal correction to Gibbs Free Energy 0.253650 Eh
Sum of electronic and zero-point Energies -656.658061 Eh
Sum of electronic and thermal Energies -656.640892 Eh
Sum of electronic and thermal Enthalpies -656.639948 Eh
Sum of electronic and thermal Free Energies -656.702786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9137 -1.8165 0.0028 3.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4399 -89.7427 -95.7316 2.2576 -0.0031 0.0000

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