GENERAL INFO

Title: 000185955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -610.735730013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4221 3.5647 -0.0003 3.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6016 -80.7385 -77.5694 -1.9222 0.0014 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -610.735748266 Eh
Zero-point correction 0.155585 Eh
Thermal correction to Energy 0.166265 Eh
Thermal correction to Enthalpy 0.167209 Eh
Thermal correction to Gibbs Free Energy 0.119042 Eh
Sum of electronic and zero-point Energies -610.580164 Eh
Sum of electronic and thermal Energies -610.569483 Eh
Sum of electronic and thermal Enthalpies -610.568539 Eh
Sum of electronic and thermal Free Energies -610.616706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1524 3.6606 0.0003 3.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2518 -80.1044 -77.5691 3.8562 0.0013 0.0028

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