GENERAL INFO

Title: 000297190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O3
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: -496.587530388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 5.9998 -0.4807 6.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0214 -61.6510 -54.2024 -0.0154 -0.0250 0.5619

JOB |

Energies

Energy Value Units
SCF Done: -496.587569351 Eh
Zero-point correction 0.136061 Eh
Thermal correction to Energy 0.145779 Eh
Thermal correction to Enthalpy 0.146723 Eh
Thermal correction to Gibbs Free Energy 0.101588 Eh
Sum of electronic and zero-point Energies -496.451509 Eh
Sum of electronic and thermal Energies -496.441790 Eh
Sum of electronic and thermal Enthalpies -496.440846 Eh
Sum of electronic and thermal Free Energies -496.485982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 5.9462 0.9326 6.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0214 -62.5251 -54.2948 0.0028 -0.0059 -1.0839

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