GENERAL INFO

Title: 000007774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4126
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: -769.193494674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0053 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5300 -108.2566 -95.3229 1.4579 -0.0003 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -769.193499043 Eh
Zero-point correction 0.301355 Eh
Thermal correction to Energy 0.321092 Eh
Thermal correction to Enthalpy 0.322036 Eh
Thermal correction to Gibbs Free Energy 0.248540 Eh
Sum of electronic and zero-point Energies -768.892144 Eh
Sum of electronic and thermal Energies -768.872407 Eh
Sum of electronic and thermal Enthalpies -768.871463 Eh
Sum of electronic and thermal Free Energies -768.944959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0053 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5160 -108.2706 -95.3229 -1.2243 0.0003 0.0021

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