GENERAL INFO

Title: 000016458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -517.909362991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5607 -0.0004 -1.5663 3.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9255 -64.0987 -79.2211 0.0017 -7.7910 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -517.909363088 Eh
Zero-point correction 0.194309 Eh
Thermal correction to Energy 0.203837 Eh
Thermal correction to Enthalpy 0.204781 Eh
Thermal correction to Gibbs Free Energy 0.158035 Eh
Sum of electronic and zero-point Energies -517.715054 Eh
Sum of electronic and thermal Energies -517.705526 Eh
Sum of electronic and thermal Enthalpies -517.704582 Eh
Sum of electronic and thermal Free Energies -517.751329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5551 -0.0002 1.5755 3.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9154 -64.0987 -79.3052 -0.0051 7.8554 0.0005

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