GENERAL INFO

Title: 000090767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2
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: -535.109065305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5758 -2.6988 -0.0186 3.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9665 -85.8950 -79.6777 -6.2658 0.0427 0.2396

JOB |

Energies

Energy Value Units
SCF Done: -535.109039275 Eh
Zero-point correction 0.200886 Eh
Thermal correction to Energy 0.213676 Eh
Thermal correction to Enthalpy 0.214620 Eh
Thermal correction to Gibbs Free Energy 0.160743 Eh
Sum of electronic and zero-point Energies -534.908153 Eh
Sum of electronic and thermal Energies -534.895363 Eh
Sum of electronic and thermal Enthalpies -534.894419 Eh
Sum of electronic and thermal Free Energies -534.948296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4623 -2.7620 -0.0013 3.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0944 -86.7681 -79.6814 -4.8550 0.0069 0.0014

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