GENERAL INFO

Title: 000160188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96269
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: -610.714418109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6496 -2.5048 -0.0937 3.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7455 -72.8225 -77.2344 6.1077 -0.1400 -0.2663

JOB |

Energies

Energy Value Units
SCF Done: -610.714413134 Eh
Zero-point correction 0.154122 Eh
Thermal correction to Energy 0.164539 Eh
Thermal correction to Enthalpy 0.165484 Eh
Thermal correction to Gibbs Free Energy 0.116506 Eh
Sum of electronic and zero-point Energies -610.560292 Eh
Sum of electronic and thermal Energies -610.549874 Eh
Sum of electronic and thermal Enthalpies -610.548930 Eh
Sum of electronic and thermal Free Energies -610.597908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6824 -2.4712 0.0163 3.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0328 -72.7980 -77.2313 -6.3190 -0.1042 -0.0206

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