GENERAL INFO

Title: 000007581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4283
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: -517.912787609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0504 -1.7276 0.9500 2.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1540 -70.8324 -76.6507 -0.0605 2.4078 3.9963

JOB |

Energies

Energy Value Units
SCF Done: -517.912809211 Eh
Zero-point correction 0.194314 Eh
Thermal correction to Energy 0.204729 Eh
Thermal correction to Enthalpy 0.205673 Eh
Thermal correction to Gibbs Free Energy 0.155634 Eh
Sum of electronic and zero-point Energies -517.718495 Eh
Sum of electronic and thermal Energies -517.708080 Eh
Sum of electronic and thermal Enthalpies -517.707136 Eh
Sum of electronic and thermal Free Energies -517.757175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9375 -1.4117 -1.4556 2.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1642 -69.1660 -78.3244 -0.5643 2.5946 -1.3724

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