GENERAL INFO

Title: 000097734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62498
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: -651.417700997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3176 -2.2041 -1.2244 2.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9492 -85.1730 -78.0936 11.4649 1.4760 -5.7581

JOB |

Energies

Energy Value Units
SCF Done: -651.417671614 Eh
Zero-point correction 0.215816 Eh
Thermal correction to Energy 0.230141 Eh
Thermal correction to Enthalpy 0.231085 Eh
Thermal correction to Gibbs Free Energy 0.172390 Eh
Sum of electronic and zero-point Energies -651.201856 Eh
Sum of electronic and thermal Energies -651.187530 Eh
Sum of electronic and thermal Enthalpies -651.186586 Eh
Sum of electronic and thermal Free Energies -651.245282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3882 -2.1655 1.2723 2.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2468 -85.6297 -77.8368 -10.4009 1.5931 5.5468

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