GENERAL INFO

Title: 000085558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -651.474352788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0324 -0.0055 -0.0014 1.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8311 -70.2805 -84.0792 -0.0189 -0.0099 4.3523

JOB |

Energies

Energy Value Units
SCF Done: -651.474314747 Eh
Zero-point correction 0.220784 Eh
Thermal correction to Energy 0.234142 Eh
Thermal correction to Enthalpy 0.235086 Eh
Thermal correction to Gibbs Free Energy 0.176750 Eh
Sum of electronic and zero-point Energies -651.253531 Eh
Sum of electronic and thermal Energies -651.240173 Eh
Sum of electronic and thermal Enthalpies -651.239229 Eh
Sum of electronic and thermal Free Energies -651.297565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 1.0320 -0.0012 1.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0425 -73.7502 -85.3177 -0.0111 0.5775 -0.0161

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