GENERAL INFO

Title: 000137928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70617
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: -402.570346007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6293 1.9062 -0.0755 2.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9522 -48.6155 -64.6493 3.4966 -0.2141 -0.6229

JOB |

Energies

Energy Value Units
SCF Done: -402.570351503 Eh
Zero-point correction 0.154816 Eh
Thermal correction to Energy 0.162972 Eh
Thermal correction to Enthalpy 0.163916 Eh
Thermal correction to Gibbs Free Energy 0.121853 Eh
Sum of electronic and zero-point Energies -402.415536 Eh
Sum of electronic and thermal Energies -402.407380 Eh
Sum of electronic and thermal Enthalpies -402.406435 Eh
Sum of electronic and thermal Free Energies -402.448498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6051 -1.9155 -0.0004 2.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9705 -48.6507 -64.6740 -3.5706 -0.0051 0.0047

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