GENERAL INFO

Title: 000013887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9689
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: -478.665735395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9525 1.7507 0.0595 1.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0604 -62.6696 -75.8497 1.3493 0.2004 -0.4653

JOB |

Energies

Energy Value Units
SCF Done: -478.665736424 Eh
Zero-point correction 0.166471 Eh
Thermal correction to Energy 0.175496 Eh
Thermal correction to Enthalpy 0.176440 Eh
Thermal correction to Gibbs Free Energy 0.130542 Eh
Sum of electronic and zero-point Energies -478.499265 Eh
Sum of electronic and thermal Energies -478.490241 Eh
Sum of electronic and thermal Enthalpies -478.489296 Eh
Sum of electronic and thermal Free Energies -478.535195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9496 1.7507 0.0945 1.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0725 -62.6777 -75.8705 1.3447 0.0869 -0.2102

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