GENERAL INFO

Title: 000135457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68909
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: -553.565005145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3414 -0.8969 0.0036 4.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8475 -64.3752 -84.7707 5.7164 -0.0181 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -553.565006723 Eh
Zero-point correction 0.155221 Eh
Thermal correction to Energy 0.164887 Eh
Thermal correction to Enthalpy 0.165831 Eh
Thermal correction to Gibbs Free Energy 0.120076 Eh
Sum of electronic and zero-point Energies -553.409785 Eh
Sum of electronic and thermal Energies -553.400120 Eh
Sum of electronic and thermal Enthalpies -553.399175 Eh
Sum of electronic and thermal Free Energies -553.444930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3485 -0.8618 0.0036 4.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1779 -64.2735 -84.7707 5.4977 -0.0182 0.0024

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