GENERAL INFO

Title: 000099815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63206
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: -610.789013750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2213 2.5179 0.2522 2.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2267 -87.7955 -72.5862 -8.0254 1.6518 4.4030

JOB |

Energies

Energy Value Units
SCF Done: -610.788988733 Eh
Zero-point correction 0.156178 Eh
Thermal correction to Energy 0.166809 Eh
Thermal correction to Enthalpy 0.167753 Eh
Thermal correction to Gibbs Free Energy 0.118269 Eh
Sum of electronic and zero-point Energies -610.632810 Eh
Sum of electronic and thermal Energies -610.622180 Eh
Sum of electronic and thermal Enthalpies -610.621235 Eh
Sum of electronic and thermal Free Energies -610.670719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6175 -2.4436 0.3145 2.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8947 -84.5656 -72.1997 -12.0874 -2.5103 -3.5146

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