GENERAL INFO

Title: 000152598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1086.61191699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9140 0.5073 1.1350 2.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6308 -137.8604 -133.1531 8.1040 -25.0013 -13.3379

JOB |

Energies

Energy Value Units
SCF Done: -1086.61187375 Eh
Zero-point correction 0.333790 Eh
Thermal correction to Energy 0.354987 Eh
Thermal correction to Enthalpy 0.355931 Eh
Thermal correction to Gibbs Free Energy 0.281896 Eh
Sum of electronic and zero-point Energies -1086.278084 Eh
Sum of electronic and thermal Energies -1086.256887 Eh
Sum of electronic and thermal Enthalpies -1086.255943 Eh
Sum of electronic and thermal Free Energies -1086.329977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9287 0.3257 -1.1761 2.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5714 -133.5942 -143.0142 -25.6996 19.1494 -8.1064

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