GENERAL INFO

Title: 000020957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -971.188815223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1560 5.0210 -0.3918 5.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0045 -126.3899 -130.9924 0.1735 4.6464 -1.0214

JOB |

Energies

Energy Value Units
SCF Done: -971.188802897 Eh
Zero-point correction 0.292750 Eh
Thermal correction to Energy 0.311708 Eh
Thermal correction to Enthalpy 0.312653 Eh
Thermal correction to Gibbs Free Energy 0.242008 Eh
Sum of electronic and zero-point Energies -970.896053 Eh
Sum of electronic and thermal Energies -970.877095 Eh
Sum of electronic and thermal Enthalpies -970.876150 Eh
Sum of electronic and thermal Free Energies -970.946795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1131 5.0610 -0.1379 5.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6027 -126.3183 -131.3719 0.0678 4.9882 -1.0690

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