GENERAL INFO

Title: 000186222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1016.29888943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1980 -0.0001 2.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3514 -132.0354 -155.9463 0.0001 -0.0007 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1016.29888943 Eh
Zero-point correction 0.340200 Eh
Thermal correction to Energy 0.358310 Eh
Thermal correction to Enthalpy 0.359254 Eh
Thermal correction to Gibbs Free Energy 0.294274 Eh
Sum of electronic and zero-point Energies -1015.958690 Eh
Sum of electronic and thermal Energies -1015.940579 Eh
Sum of electronic and thermal Enthalpies -1015.939635 Eh
Sum of electronic and thermal Free Energies -1016.004616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.1981 0.0001 2.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3513 -132.1320 -155.9463 0.0000 0.0007 -0.0043

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