GENERAL INFO

Title: 000243174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2
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: -612.459181217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3845 -4.0673 -0.2867 4.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4740 -78.7857 -94.8575 -15.2158 3.7277 -0.8706

JOB |

Energies

Energy Value Units
SCF Done: -612.459164119 Eh
Zero-point correction 0.239005 Eh
Thermal correction to Energy 0.252227 Eh
Thermal correction to Enthalpy 0.253171 Eh
Thermal correction to Gibbs Free Energy 0.197186 Eh
Sum of electronic and zero-point Energies -612.220159 Eh
Sum of electronic and thermal Energies -612.206937 Eh
Sum of electronic and thermal Enthalpies -612.205993 Eh
Sum of electronic and thermal Free Energies -612.261978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3992 4.0418 -0.4681 4.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4746 -78.9749 -94.9362 -15.3741 -2.9907 0.0746

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