GENERAL INFO

Title: 000146187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78824
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: -686.876829781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0154 5.1063 0.0066 7.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8617 -80.3683 -88.4656 -9.2412 -0.0318 -0.0162

JOB |

Energies

Energy Value Units
SCF Done: -686.876822547 Eh
Zero-point correction 0.167261 Eh
Thermal correction to Energy 0.178833 Eh
Thermal correction to Enthalpy 0.179778 Eh
Thermal correction to Gibbs Free Energy 0.129783 Eh
Sum of electronic and zero-point Energies -686.709561 Eh
Sum of electronic and thermal Energies -686.697989 Eh
Sum of electronic and thermal Enthalpies -686.697045 Eh
Sum of electronic and thermal Free Energies -686.747039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1095 5.0123 -0.0066 7.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0985 -80.2787 -88.4657 9.0798 -0.0331 0.0168

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