GENERAL INFO

Title: 000192831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -497.781667367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3055 -0.9399 -1.1408 1.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3401 -63.4615 -62.5073 -8.6783 -8.3281 -4.4236

JOB |

Energies

Energy Value Units
SCF Done: -497.781669995 Eh
Zero-point correction 0.157034 Eh
Thermal correction to Energy 0.168700 Eh
Thermal correction to Enthalpy 0.169644 Eh
Thermal correction to Gibbs Free Energy 0.118106 Eh
Sum of electronic and zero-point Energies -497.624636 Eh
Sum of electronic and thermal Energies -497.612970 Eh
Sum of electronic and thermal Enthalpies -497.612026 Eh
Sum of electronic and thermal Free Energies -497.663564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3311 1.4481 0.1432 1.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9394 -66.7474 -58.4785 12.2615 0.4314 0.8162

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