GENERAL INFO

Title: 000053344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 3
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: -932.930738643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0430 0.0037 -3.6609 6.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1230 -114.1402 -126.3004 -0.0312 17.2913 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -932.930750874 Eh
Zero-point correction 0.272495 Eh
Thermal correction to Energy 0.289298 Eh
Thermal correction to Enthalpy 0.290242 Eh
Thermal correction to Gibbs Free Energy 0.227774 Eh
Sum of electronic and zero-point Energies -932.658256 Eh
Sum of electronic and thermal Energies -932.641453 Eh
Sum of electronic and thermal Enthalpies -932.640509 Eh
Sum of electronic and thermal Free Energies -932.702976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9924 -0.0015 3.7296 6.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7378 -114.1400 -126.8704 -0.0039 -18.1299 -0.0079

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