GENERAL INFO

Title: 000077368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 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: -455.407575329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8900 0.4681 -0.9450 4.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6018 -81.2445 -64.7217 -6.5209 0.7737 0.5922

JOB |

Energies

Energy Value Units
SCF Done: -455.407572521 Eh
Zero-point correction 0.123076 Eh
Thermal correction to Energy 0.132563 Eh
Thermal correction to Enthalpy 0.133507 Eh
Thermal correction to Gibbs Free Energy 0.087370 Eh
Sum of electronic and zero-point Energies -455.284496 Eh
Sum of electronic and thermal Energies -455.275010 Eh
Sum of electronic and thermal Enthalpies -455.274066 Eh
Sum of electronic and thermal Free Energies -455.320203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7758 -2.9220 0.0127 4.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8688 -67.5765 -64.6058 -11.2403 -0.0318 0.0104

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