GENERAL INFO

Title: 000164570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -532.779893971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0395 -0.1140 0.0000 0.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3079 -65.0306 -80.9908 -4.4636 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -532.779892331 Eh
Zero-point correction 0.162460 Eh
Thermal correction to Energy 0.171209 Eh
Thermal correction to Enthalpy 0.172153 Eh
Thermal correction to Gibbs Free Energy 0.128613 Eh
Sum of electronic and zero-point Energies -532.617433 Eh
Sum of electronic and thermal Energies -532.608683 Eh
Sum of electronic and thermal Enthalpies -532.607739 Eh
Sum of electronic and thermal Free Energies -532.651279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0392 0.1141 0.0000 0.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2821 -65.0520 -80.9908 -4.4493 0.0004 -0.0002

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