GENERAL INFO

Title: 000170404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102429
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: -401.327834232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4184 2.8898 0.0000 2.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8573 -57.0281 -62.6554 3.5156 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -401.327819816 Eh
Zero-point correction 0.131340 Eh
Thermal correction to Energy 0.138630 Eh
Thermal correction to Enthalpy 0.139574 Eh
Thermal correction to Gibbs Free Energy 0.099585 Eh
Sum of electronic and zero-point Energies -401.196480 Eh
Sum of electronic and thermal Energies -401.189190 Eh
Sum of electronic and thermal Enthalpies -401.188245 Eh
Sum of electronic and thermal Free Energies -401.228235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5335 2.8707 0.0000 2.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6135 -57.4760 -62.6551 -2.9552 -0.0002 0.0001

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