GENERAL INFO

Title: 000186536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -654.749388683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8323 -1.0836 -1.4886 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7490 -80.8719 -86.8018 -10.2251 3.5382 0.4151

JOB |

Energies

Energy Value Units
SCF Done: -654.749260195 Eh
Zero-point correction 0.267750 Eh
Thermal correction to Energy 0.285068 Eh
Thermal correction to Enthalpy 0.286012 Eh
Thermal correction to Gibbs Free Energy 0.221652 Eh
Sum of electronic and zero-point Energies -654.481510 Eh
Sum of electronic and thermal Energies -654.464193 Eh
Sum of electronic and thermal Enthalpies -654.463248 Eh
Sum of electronic and thermal Free Energies -654.527608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8258 1.0733 -1.5041 2.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4708 -79.7368 -86.2855 -9.1379 -4.0457 1.1032

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