GENERAL INFO

Title: 000118511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108576
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: -496.579304230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9709 2.0814 0.0000 3.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9940 -60.4048 -62.2453 1.4129 -0.0002 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -496.579305527 Eh
Zero-point correction 0.136129 Eh
Thermal correction to Energy 0.145393 Eh
Thermal correction to Enthalpy 0.146337 Eh
Thermal correction to Gibbs Free Energy 0.102002 Eh
Sum of electronic and zero-point Energies -496.443177 Eh
Sum of electronic and thermal Energies -496.433913 Eh
Sum of electronic and thermal Enthalpies -496.432969 Eh
Sum of electronic and thermal Free Energies -496.477303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9406 2.1239 0.0000 3.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4113 -60.5220 -62.2454 1.3240 -0.0006 -0.0028

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