GENERAL INFO

Title: 000047483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 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: -1048.56476297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7504 2.3396 1.7198 5.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7917 -132.8026 -144.1564 0.1830 -19.7568 -10.1694

JOB |

Energies

Energy Value Units
SCF Done: -1048.56477947 Eh
Zero-point correction 0.328429 Eh
Thermal correction to Energy 0.347963 Eh
Thermal correction to Enthalpy 0.348907 Eh
Thermal correction to Gibbs Free Energy 0.278770 Eh
Sum of electronic and zero-point Energies -1048.236351 Eh
Sum of electronic and thermal Energies -1048.216816 Eh
Sum of electronic and thermal Enthalpies -1048.215872 Eh
Sum of electronic and thermal Free Energies -1048.286010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4170 -2.3962 2.3975 5.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4126 -130.1494 -145.8510 3.3953 21.0966 4.9758

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