GENERAL INFO

Title: 000112445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -612.460032579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4309 1.1019 -0.0604 1.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5008 -87.3197 -86.3194 4.9093 0.0352 -0.5245

JOB |

Energies

Energy Value Units
SCF Done: -612.460028754 Eh
Zero-point correction 0.237372 Eh
Thermal correction to Energy 0.249334 Eh
Thermal correction to Enthalpy 0.250278 Eh
Thermal correction to Gibbs Free Energy 0.197884 Eh
Sum of electronic and zero-point Energies -612.222656 Eh
Sum of electronic and thermal Energies -612.210695 Eh
Sum of electronic and thermal Enthalpies -612.209750 Eh
Sum of electronic and thermal Free Energies -612.262145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4224 -1.1138 -0.0532 1.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2548 -87.2826 -86.4356 -4.7296 -0.4823 -0.6326

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