GENERAL INFO

Title: 000014864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9086
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: -654.709812078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1266 -0.1235 -0.2692 1.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0291 -90.3441 -84.2334 -3.6588 -2.3373 2.2796

JOB |

Energies

Energy Value Units
SCF Done: -654.709814869 Eh
Zero-point correction 0.268174 Eh
Thermal correction to Energy 0.285935 Eh
Thermal correction to Enthalpy 0.286879 Eh
Thermal correction to Gibbs Free Energy 0.218606 Eh
Sum of electronic and zero-point Energies -654.441641 Eh
Sum of electronic and thermal Energies -654.423880 Eh
Sum of electronic and thermal Enthalpies -654.422936 Eh
Sum of electronic and thermal Free Energies -654.491209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1261 -0.1423 0.2618 1.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9449 -90.0900 -84.4446 4.0680 -2.0916 -2.5225

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