GENERAL INFO

Title: 000070758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46810
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: -496.596856309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1403 1.7811 0.0001 1.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8915 -45.2622 -62.0860 8.2147 -0.0003 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -496.596856575 Eh
Zero-point correction 0.136330 Eh
Thermal correction to Energy 0.146312 Eh
Thermal correction to Enthalpy 0.147256 Eh
Thermal correction to Gibbs Free Energy 0.101898 Eh
Sum of electronic and zero-point Energies -496.460527 Eh
Sum of electronic and thermal Energies -496.450545 Eh
Sum of electronic and thermal Enthalpies -496.449601 Eh
Sum of electronic and thermal Free Energies -496.494958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1526 1.7801 0.0001 1.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7774 -45.4543 -62.0861 8.3015 -0.0003 -0.0007

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