GENERAL INFO

Title: 000089334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58128
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: -497.759464655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1610 -0.5573 -2.8283 4.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8163 -62.4287 -59.9873 -9.2575 -7.7985 1.3320

JOB |

Energies

Energy Value Units
SCF Done: -497.759454099 Eh
Zero-point correction 0.157938 Eh
Thermal correction to Energy 0.168950 Eh
Thermal correction to Enthalpy 0.169894 Eh
Thermal correction to Gibbs Free Energy 0.119784 Eh
Sum of electronic and zero-point Energies -497.601516 Eh
Sum of electronic and thermal Energies -497.590504 Eh
Sum of electronic and thermal Enthalpies -497.589560 Eh
Sum of electronic and thermal Free Energies -497.639670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2108 0.5557 2.7720 4.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8874 -63.1556 -59.4820 9.0307 8.2397 1.0816

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