GENERAL INFO

Title: 000014306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9407
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: -440.621606347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8658 1.5638 -0.0001 2.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3434 -57.7874 -68.6390 5.7972 -0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -440.621609407 Eh
Zero-point correction 0.159888 Eh
Thermal correction to Energy 0.167786 Eh
Thermal correction to Enthalpy 0.168730 Eh
Thermal correction to Gibbs Free Energy 0.127158 Eh
Sum of electronic and zero-point Energies -440.461722 Eh
Sum of electronic and thermal Energies -440.453823 Eh
Sum of electronic and thermal Enthalpies -440.452879 Eh
Sum of electronic and thermal Free Energies -440.494452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8156 -1.6218 0.0001 2.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7580 -58.2440 -68.6395 -5.7881 0.0006 0.0000

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