GENERAL INFO

Title: 000008640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8568
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: -440.631947184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7809 -1.9915 0.0013 2.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6028 -50.9098 -71.7663 3.9137 -0.0025 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -440.631958785 Eh
Zero-point correction 0.161356 Eh
Thermal correction to Energy 0.169962 Eh
Thermal correction to Enthalpy 0.170907 Eh
Thermal correction to Gibbs Free Energy 0.128258 Eh
Sum of electronic and zero-point Energies -440.470603 Eh
Sum of electronic and thermal Energies -440.461996 Eh
Sum of electronic and thermal Enthalpies -440.461052 Eh
Sum of electronic and thermal Free Energies -440.503701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8964 1.9421 0.0013 2.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1999 -51.5764 -71.7663 3.9282 0.0027 0.0046

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