GENERAL INFO

Title: 000012112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6641
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: -517.910496254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0695 1.7967 0.6202 2.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3256 -75.3960 -72.1168 4.2141 3.1323 -1.4414

JOB |

Energies

Energy Value Units
SCF Done: -517.910525313 Eh
Zero-point correction 0.194372 Eh
Thermal correction to Energy 0.204774 Eh
Thermal correction to Enthalpy 0.205719 Eh
Thermal correction to Gibbs Free Energy 0.156125 Eh
Sum of electronic and zero-point Energies -517.716154 Eh
Sum of electronic and thermal Energies -517.705751 Eh
Sum of electronic and thermal Enthalpies -517.704807 Eh
Sum of electronic and thermal Free Energies -517.754400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2802 -0.4248 1.5859 2.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3248 -71.7186 -74.7023 -2.5003 3.6811 0.6723

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