GENERAL INFO

Title: 000171060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -688.976516967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8289 -0.0813 0.0014 2.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6086 -66.1273 -100.7981 4.5067 -0.0002 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -688.976541278 Eh
Zero-point correction 0.263296 Eh
Thermal correction to Energy 0.277615 Eh
Thermal correction to Enthalpy 0.278559 Eh
Thermal correction to Gibbs Free Energy 0.222622 Eh
Sum of electronic and zero-point Energies -688.713245 Eh
Sum of electronic and thermal Energies -688.698926 Eh
Sum of electronic and thermal Enthalpies -688.697982 Eh
Sum of electronic and thermal Free Energies -688.753919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7929 -0.0186 0.0005 2.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3992 -66.3799 -100.7981 3.7725 -0.0002 0.0015

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