GENERAL INFO

Title: 000081639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52834
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: -498.852799871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9890 0.3482 -1.4682 1.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0652 -57.7633 -58.9875 5.3253 8.7366 1.6872

JOB |

Energies

Energy Value Units
SCF Done: -498.852802188 Eh
Zero-point correction 0.178292 Eh
Thermal correction to Energy 0.191108 Eh
Thermal correction to Enthalpy 0.192052 Eh
Thermal correction to Gibbs Free Energy 0.137296 Eh
Sum of electronic and zero-point Energies -498.674510 Eh
Sum of electronic and thermal Energies -498.661695 Eh
Sum of electronic and thermal Enthalpies -498.660750 Eh
Sum of electronic and thermal Free Energies -498.715506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9859 0.3110 1.4786 1.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4278 -57.8168 -59.1533 -5.6383 8.3507 -1.5705

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