GENERAL INFO

Title: 000100292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81650
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: -1046.42224523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7332 -2.0246 0.2546 7.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8468 -139.4628 -130.4918 2.2869 -0.6838 5.5075

JOB |

Energies

Energy Value Units
SCF Done: -1046.42223535 Eh
Zero-point correction 0.298524 Eh
Thermal correction to Energy 0.316839 Eh
Thermal correction to Enthalpy 0.317784 Eh
Thermal correction to Gibbs Free Energy 0.250821 Eh
Sum of electronic and zero-point Energies -1046.123712 Eh
Sum of electronic and thermal Energies -1046.105396 Eh
Sum of electronic and thermal Enthalpies -1046.104452 Eh
Sum of electronic and thermal Free Energies -1046.171415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7270 2.0533 -0.1839 7.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7301 -140.0145 -130.0321 -2.2352 0.7005 5.0835

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