GENERAL INFO

Title: 000200087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 1 O 2
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: -665.850491206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4587 5.5274 -0.0091 7.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4893 -77.5747 -88.5025 -14.5360 0.0406 0.0264

JOB |

Energies

Energy Value Units
SCF Done: -665.850490645 Eh
Zero-point correction 0.159108 Eh
Thermal correction to Energy 0.169799 Eh
Thermal correction to Enthalpy 0.170743 Eh
Thermal correction to Gibbs Free Energy 0.122640 Eh
Sum of electronic and zero-point Energies -665.691383 Eh
Sum of electronic and thermal Energies -665.680692 Eh
Sum of electronic and thermal Enthalpies -665.679747 Eh
Sum of electronic and thermal Free Energies -665.727851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4337 5.5474 -0.0091 7.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0117 -77.6051 -88.5025 -14.3323 0.0404 0.0268

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