GENERAL INFO

Title: 000068292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -364.500502219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8910 -2.4238 -0.0627 2.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2228 -54.3337 -54.7464 2.4830 -0.4921 0.0509

JOB |

Energies

Energy Value Units
SCF Done: -364.500503556 Eh
Zero-point correction 0.149872 Eh
Thermal correction to Energy 0.156755 Eh
Thermal correction to Enthalpy 0.157699 Eh
Thermal correction to Gibbs Free Energy 0.118680 Eh
Sum of electronic and zero-point Energies -364.350631 Eh
Sum of electronic and thermal Energies -364.343749 Eh
Sum of electronic and thermal Enthalpies -364.342804 Eh
Sum of electronic and thermal Free Energies -364.381823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8709 2.4309 0.0704 2.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3198 -54.4536 -54.7407 -2.6153 0.5293 0.0429

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