GENERAL INFO

Title: 000270248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13N3O
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: -1008.09098511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0701 -1.0839 2.2630 11.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6662 -119.6392 -143.7949 26.4894 -3.4118 7.2078

JOB |

Energies

Energy Value Units
SCF Done: -1008.09099152 Eh
Zero-point correction 0.278859 Eh
Thermal correction to Energy 0.296368 Eh
Thermal correction to Enthalpy 0.297312 Eh
Thermal correction to Gibbs Free Energy 0.232364 Eh
Sum of electronic and zero-point Energies -1007.812133 Eh
Sum of electronic and thermal Energies -1007.794624 Eh
Sum of electronic and thermal Enthalpies -1007.793679 Eh
Sum of electronic and thermal Free Energies -1007.858628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9918 1.2798 2.5270 11.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6846 -120.5067 -144.2866 26.5065 4.2126 -7.9527

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