GENERAL INFO

Title: 000069868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 1
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: -478.638059194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9619 3.1915 2.2209 4.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6150 -65.2832 -72.4531 8.6771 9.9541 -4.6025

JOB |

Energies

Energy Value Units
SCF Done: -478.638029044 Eh
Zero-point correction 0.164261 Eh
Thermal correction to Energy 0.174050 Eh
Thermal correction to Enthalpy 0.174994 Eh
Thermal correction to Gibbs Free Energy 0.128426 Eh
Sum of electronic and zero-point Energies -478.473768 Eh
Sum of electronic and thermal Energies -478.463979 Eh
Sum of electronic and thermal Enthalpies -478.463035 Eh
Sum of electronic and thermal Free Energies -478.509603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0597 3.1321 -2.2170 4.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7188 -64.1356 -73.5800 -8.2924 9.9923 4.8163

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