GENERAL INFO

Title: 000091132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -555.962387004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5553 -2.3245 -2.8132 3.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6753 -77.5707 -87.5655 -8.5055 -11.0204 -7.3177

JOB |

Energies

Energy Value Units
SCF Done: -555.962425069 Eh
Zero-point correction 0.199101 Eh
Thermal correction to Energy 0.210686 Eh
Thermal correction to Enthalpy 0.211630 Eh
Thermal correction to Gibbs Free Energy 0.161318 Eh
Sum of electronic and zero-point Energies -555.763324 Eh
Sum of electronic and thermal Energies -555.751739 Eh
Sum of electronic and thermal Enthalpies -555.750795 Eh
Sum of electronic and thermal Free Energies -555.801107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2786 2.3782 -2.9062 3.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6041 -77.8913 -89.5928 -7.8640 9.6959 8.4320

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