GENERAL INFO

Title: 000099845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -686.850241950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5315 1.0147 -0.8892 2.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3760 -89.1672 -89.3354 -15.4397 13.9949 0.2186

JOB |

Energies

Energy Value Units
SCF Done: -686.850300571 Eh
Zero-point correction 0.166091 Eh
Thermal correction to Energy 0.178288 Eh
Thermal correction to Enthalpy 0.179232 Eh
Thermal correction to Gibbs Free Energy 0.127106 Eh
Sum of electronic and zero-point Energies -686.684209 Eh
Sum of electronic and thermal Energies -686.672012 Eh
Sum of electronic and thermal Enthalpies -686.671068 Eh
Sum of electronic and thermal Free Energies -686.723195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6109 1.1875 0.0089 2.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1094 -91.8614 -89.0423 -19.1669 0.0084 0.0237

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