GENERAL INFO

Title: 000013026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10339
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: -496.597685542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6809 1.5165 0.0005 2.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9422 -56.2097 -62.0689 10.3213 -0.0010 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -496.597699007 Eh
Zero-point correction 0.136244 Eh
Thermal correction to Energy 0.146315 Eh
Thermal correction to Enthalpy 0.147260 Eh
Thermal correction to Gibbs Free Energy 0.101657 Eh
Sum of electronic and zero-point Energies -496.461455 Eh
Sum of electronic and thermal Energies -496.451384 Eh
Sum of electronic and thermal Enthalpies -496.450439 Eh
Sum of electronic and thermal Free Energies -496.496042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7537 1.4319 -0.0005 2.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1008 -57.2342 -62.0686 -9.8335 -0.0007 0.0000

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