GENERAL INFO

Title: 000100755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 3 O 2
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: -1046.32067890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2675 -3.6296 -0.4555 6.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8543 -167.7391 -130.0922 -2.5844 -4.3713 2.9309

JOB |

Energies

Energy Value Units
SCF Done: -1046.32064913 Eh
Zero-point correction 0.295490 Eh
Thermal correction to Energy 0.316031 Eh
Thermal correction to Enthalpy 0.316976 Eh
Thermal correction to Gibbs Free Energy 0.244570 Eh
Sum of electronic and zero-point Energies -1046.025159 Eh
Sum of electronic and thermal Energies -1046.004618 Eh
Sum of electronic and thermal Enthalpies -1046.003673 Eh
Sum of electronic and thermal Free Energies -1046.076079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8810 5.0993 -0.2566 6.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0728 -164.7671 -131.9869 8.3880 5.7922 -6.4217

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