GENERAL INFO

Title: 000018915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 3
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: -655.988521491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8381 -4.4569 0.0564 4.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4594 -94.2918 -83.3545 -15.6851 -1.3510 0.6038

JOB |

Energies

Energy Value Units
SCF Done: -655.988492677 Eh
Zero-point correction 0.291202 Eh
Thermal correction to Energy 0.309028 Eh
Thermal correction to Enthalpy 0.309972 Eh
Thermal correction to Gibbs Free Energy 0.240687 Eh
Sum of electronic and zero-point Energies -655.697291 Eh
Sum of electronic and thermal Energies -655.679465 Eh
Sum of electronic and thermal Enthalpies -655.678521 Eh
Sum of electronic and thermal Free Energies -655.747806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8364 -4.4556 0.1440 4.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6837 -94.5764 -83.3069 15.9178 -2.1045 -0.1005

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