GENERAL INFO

Title: 000061801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 4
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: -769.196126445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5902 -0.2891 0.2064 1.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8457 -103.6704 -101.3725 -0.1878 -0.0570 5.9764

JOB |

Energies

Energy Value Units
SCF Done: -769.196139085 Eh
Zero-point correction 0.301654 Eh
Thermal correction to Energy 0.320898 Eh
Thermal correction to Enthalpy 0.321843 Eh
Thermal correction to Gibbs Free Energy 0.250531 Eh
Sum of electronic and zero-point Energies -768.894486 Eh
Sum of electronic and thermal Energies -768.875241 Eh
Sum of electronic and thermal Enthalpies -768.874296 Eh
Sum of electronic and thermal Free Energies -768.945608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5900 0.2901 -0.2064 1.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3506 -103.8831 -101.1672 0.2773 0.0839 5.9368

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