GENERAL INFO

Title: 000100611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81396
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: -532.725990710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0150 5.0370 -0.0003 5.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6222 -72.0802 -78.0469 11.9137 -0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -532.725996691 Eh
Zero-point correction 0.160144 Eh
Thermal correction to Energy 0.169106 Eh
Thermal correction to Enthalpy 0.170050 Eh
Thermal correction to Gibbs Free Energy 0.125904 Eh
Sum of electronic and zero-point Energies -532.565852 Eh
Sum of electronic and thermal Energies -532.556891 Eh
Sum of electronic and thermal Enthalpies -532.555947 Eh
Sum of electronic and thermal Free Energies -532.600093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9545 5.0608 0.0003 5.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3481 -72.6327 -78.0469 -11.9225 -0.0004 0.0002

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