GENERAL INFO

Title: 000173262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 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: -721.143380471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8575 -2.1681 -0.0001 5.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5680 -82.6593 -95.7065 4.5784 0.0016 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -721.143390961 Eh
Zero-point correction 0.175603 Eh
Thermal correction to Energy 0.187393 Eh
Thermal correction to Enthalpy 0.188337 Eh
Thermal correction to Gibbs Free Energy 0.137167 Eh
Sum of electronic and zero-point Energies -720.967788 Eh
Sum of electronic and thermal Energies -720.955998 Eh
Sum of electronic and thermal Enthalpies -720.955053 Eh
Sum of electronic and thermal Free Energies -721.006223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8865 2.1020 0.0001 5.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6489 -82.7677 -95.7065 -4.7782 -0.0016 0.0048

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