GENERAL INFO

Title: 000102811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -498.967783869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9901 -0.9740 1.3683 1.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0118 -61.9414 -62.1485 10.8778 1.6424 -0.4839

JOB |

Energies

Energy Value Units
SCF Done: -498.967781047 Eh
Zero-point correction 0.180054 Eh
Thermal correction to Energy 0.191980 Eh
Thermal correction to Enthalpy 0.192924 Eh
Thermal correction to Gibbs Free Energy 0.141082 Eh
Sum of electronic and zero-point Energies -498.787727 Eh
Sum of electronic and thermal Energies -498.775801 Eh
Sum of electronic and thermal Enthalpies -498.774857 Eh
Sum of electronic and thermal Free Energies -498.826699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9991 -0.9352 -1.3886 1.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6044 -62.1329 -62.1291 -10.9758 1.2243 0.4667

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