GENERAL INFO

Title: 000017694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11541
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: -498.964595124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1493 -0.1053 -0.0027 1.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6435 -65.6459 -60.6424 -14.0421 -0.0067 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -498.964596249 Eh
Zero-point correction 0.180238 Eh
Thermal correction to Energy 0.192404 Eh
Thermal correction to Enthalpy 0.193348 Eh
Thermal correction to Gibbs Free Energy 0.140397 Eh
Sum of electronic and zero-point Energies -498.784358 Eh
Sum of electronic and thermal Energies -498.772193 Eh
Sum of electronic and thermal Enthalpies -498.771249 Eh
Sum of electronic and thermal Free Energies -498.824199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1478 0.1215 0.0026 1.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5366 -66.0450 -60.6424 13.8026 -0.0129 0.0027

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