GENERAL INFO

Title: 000180332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -694.032546058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0588 -6.6897 -1.7430 7.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0586 -100.0559 -91.1266 -9.3711 0.5874 -2.7197

JOB |

Energies

Energy Value Units
SCF Done: -694.032552109 Eh
Zero-point correction 0.298892 Eh
Thermal correction to Energy 0.315942 Eh
Thermal correction to Enthalpy 0.316886 Eh
Thermal correction to Gibbs Free Energy 0.251728 Eh
Sum of electronic and zero-point Energies -693.733660 Eh
Sum of electronic and thermal Energies -693.716611 Eh
Sum of electronic and thermal Enthalpies -693.715666 Eh
Sum of electronic and thermal Free Energies -693.780824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1115 -6.6535 1.8169 7.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0569 -100.4198 -91.1919 10.6447 0.1744 2.8295

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