GENERAL INFO

Title: 000145465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -440.569888184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3304 -1.9133 -0.3134 3.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3861 -59.2820 -66.7146 8.6875 1.6152 4.8198

JOB |

Energies

Energy Value Units
SCF Done: -440.569901990 Eh
Zero-point correction 0.157024 Eh
Thermal correction to Energy 0.167175 Eh
Thermal correction to Enthalpy 0.168119 Eh
Thermal correction to Gibbs Free Energy 0.119231 Eh
Sum of electronic and zero-point Energies -440.412878 Eh
Sum of electronic and thermal Energies -440.402727 Eh
Sum of electronic and thermal Enthalpies -440.401783 Eh
Sum of electronic and thermal Free Energies -440.450671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6800 -1.1423 0.0618 3.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8062 -54.1246 -68.7480 -3.0435 0.2428 -0.0109

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