GENERAL INFO

Title: 000023351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -402.294052487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 -0.0066 -1.5081 1.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4935 -53.4765 -59.9420 -0.0043 0.0060 -0.0348

JOB |

Energies

Energy Value Units
SCF Done: -402.294031276 Eh
Zero-point correction 0.144039 Eh
Thermal correction to Energy 0.155546 Eh
Thermal correction to Enthalpy 0.156490 Eh
Thermal correction to Gibbs Free Energy 0.106621 Eh
Sum of electronic and zero-point Energies -402.149993 Eh
Sum of electronic and thermal Energies -402.138485 Eh
Sum of electronic and thermal Enthalpies -402.137541 Eh
Sum of electronic and thermal Free Energies -402.187410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0042 1.5083 1.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4762 -53.4945 -60.0400 0.0021 -0.0012 -0.0034

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