GENERAL INFO

Title: 000162906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1
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: -672.513064734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0920 -3.7836 1.2480 3.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3611 -108.6124 -97.4698 -16.3498 4.9385 3.3679

JOB |

Energies

Energy Value Units
SCF Done: -672.513070551 Eh
Zero-point correction 0.259369 Eh
Thermal correction to Energy 0.273902 Eh
Thermal correction to Enthalpy 0.274846 Eh
Thermal correction to Gibbs Free Energy 0.216276 Eh
Sum of electronic and zero-point Energies -672.253702 Eh
Sum of electronic and thermal Energies -672.239169 Eh
Sum of electronic and thermal Enthalpies -672.238225 Eh
Sum of electronic and thermal Free Energies -672.296795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1962 -3.8621 -0.9629 3.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5022 -110.4050 -96.9566 15.6910 3.6364 -2.4991

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