GENERAL INFO

Title: 000032404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19583
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: -672.535883895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6112 1.4815 0.1245 2.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6783 -93.6898 -100.5712 9.8120 -0.0255 6.1987

JOB |

Energies

Energy Value Units
SCF Done: -672.535847780 Eh
Zero-point correction 0.262098 Eh
Thermal correction to Energy 0.275993 Eh
Thermal correction to Enthalpy 0.276937 Eh
Thermal correction to Gibbs Free Energy 0.221201 Eh
Sum of electronic and zero-point Energies -672.273750 Eh
Sum of electronic and thermal Energies -672.259855 Eh
Sum of electronic and thermal Enthalpies -672.258910 Eh
Sum of electronic and thermal Free Energies -672.314647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6126 -1.4361 -0.3775 2.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4528 -90.5091 -103.6856 9.0612 2.9021 -3.1613

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