GENERAL INFO

Title: 000148311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 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: -553.568913706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7025 0.0586 0.0002 5.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8111 -63.8005 -84.7182 1.0648 0.0027 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.568913865 Eh
Zero-point correction 0.155488 Eh
Thermal correction to Energy 0.165120 Eh
Thermal correction to Enthalpy 0.166065 Eh
Thermal correction to Gibbs Free Energy 0.120332 Eh
Sum of electronic and zero-point Energies -553.413426 Eh
Sum of electronic and thermal Energies -553.403793 Eh
Sum of electronic and thermal Enthalpies -553.402849 Eh
Sum of electronic and thermal Free Energies -553.448582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6984 0.2233 -0.0002 5.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1548 -63.8910 -84.7181 -1.9692 0.0024 0.0002

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