GENERAL INFO

Title: 000184496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 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: -864.028302488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -1.8854 0.2260 1.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0473 -121.6311 -133.4230 -0.9848 -0.9623 1.9183

JOB |

Energies

Energy Value Units
SCF Done: -864.028302893 Eh
Zero-point correction 0.315552 Eh
Thermal correction to Energy 0.331826 Eh
Thermal correction to Enthalpy 0.332770 Eh
Thermal correction to Gibbs Free Energy 0.271945 Eh
Sum of electronic and zero-point Energies -863.712751 Eh
Sum of electronic and thermal Energies -863.696477 Eh
Sum of electronic and thermal Enthalpies -863.695533 Eh
Sum of electronic and thermal Free Energies -863.756358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0311 1.8845 0.2316 1.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0208 -121.6874 -133.4367 -0.7076 0.9784 -1.8766

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