GENERAL INFO

Title: 000042806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 3 O 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: -1009.31725772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2688 0.0313 0.9170 3.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6581 -122.5269 -123.2473 -0.1570 -14.5440 0.0164

JOB |

Energies

Energy Value Units
SCF Done: -1009.31724758 Eh
Zero-point correction 0.300242 Eh
Thermal correction to Energy 0.317715 Eh
Thermal correction to Enthalpy 0.318660 Eh
Thermal correction to Gibbs Free Energy 0.254885 Eh
Sum of electronic and zero-point Energies -1009.017005 Eh
Sum of electronic and thermal Energies -1008.999532 Eh
Sum of electronic and thermal Enthalpies -1008.998588 Eh
Sum of electronic and thermal Free Energies -1009.062362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2623 -0.0303 -0.9399 3.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7453 -122.5269 -123.4847 0.1390 14.8413 0.0195

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