GENERAL INFO

Title: 000119187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 33 H 19 N 7
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: -1650.06032770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2273 -3.1412 0.1026 3.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1517 -183.8753 -240.1256 -9.4075 0.8255 -1.7339

JOB |

Energies

Energy Value Units
SCF Done: -1650.06018997 Eh
Zero-point correction 0.437989 Eh
Thermal correction to Energy 0.465727 Eh
Thermal correction to Enthalpy 0.466672 Eh
Thermal correction to Gibbs Free Energy 0.380674 Eh
Sum of electronic and zero-point Energies -1649.622201 Eh
Sum of electronic and thermal Energies -1649.594463 Eh
Sum of electronic and thermal Enthalpies -1649.593518 Eh
Sum of electronic and thermal Free Energies -1649.679516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -3.8514 0.0055 3.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9302 -177.0576 -240.1834 0.0150 -0.0150 0.0038

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