GENERAL INFO

Title: 000069465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -496.610153213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8457 -0.8838 -0.0004 2.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6275 -53.4153 -59.0984 -2.0921 -0.0018 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -496.610151680 Eh
Zero-point correction 0.136196 Eh
Thermal correction to Energy 0.145624 Eh
Thermal correction to Enthalpy 0.146568 Eh
Thermal correction to Gibbs Free Energy 0.101313 Eh
Sum of electronic and zero-point Energies -496.473956 Eh
Sum of electronic and thermal Energies -496.464527 Eh
Sum of electronic and thermal Enthalpies -496.463583 Eh
Sum of electronic and thermal Free Energies -496.508839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8665 -0.8389 0.0004 2.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7364 -53.3008 -59.0984 2.0464 -0.0015 -0.0029

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