GENERAL INFO

Title: 000008405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -401.362934043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8515 1.1569 -0.0001 3.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4814 -49.1429 -62.5245 5.0421 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -401.362937037 Eh
Zero-point correction 0.133188 Eh
Thermal correction to Energy 0.140029 Eh
Thermal correction to Enthalpy 0.140974 Eh
Thermal correction to Gibbs Free Energy 0.101879 Eh
Sum of electronic and zero-point Energies -401.229749 Eh
Sum of electronic and thermal Energies -401.222908 Eh
Sum of electronic and thermal Enthalpies -401.221963 Eh
Sum of electronic and thermal Free Energies -401.261059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8352 1.1963 0.0001 3.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4030 -49.3013 -62.5245 -5.2029 0.0000 0.0000

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