GENERAL INFO

Title: 000097563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62954
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: -612.400383053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1872 1.2419 2.4416 5.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8420 -84.7715 -86.0351 10.1413 8.8314 -0.6282

JOB |

Energies

Energy Value Units
SCF Done: -612.400363176 Eh
Zero-point correction 0.237312 Eh
Thermal correction to Energy 0.250524 Eh
Thermal correction to Enthalpy 0.251468 Eh
Thermal correction to Gibbs Free Energy 0.196168 Eh
Sum of electronic and zero-point Energies -612.163051 Eh
Sum of electronic and thermal Energies -612.149840 Eh
Sum of electronic and thermal Enthalpies -612.148895 Eh
Sum of electronic and thermal Free Energies -612.204195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2886 2.5108 0.5875 5.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9075 -85.9296 -85.0924 13.3788 -3.5090 0.6976

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