GENERAL INFO

Title: 000063115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43995
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: -1086.59200743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0795 1.8215 -0.3969 2.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1771 -143.7132 -148.4702 30.8610 0.6981 -1.0701

JOB |

Energies

Energy Value Units
SCF Done: -1086.59200170 Eh
Zero-point correction 0.331849 Eh
Thermal correction to Energy 0.353251 Eh
Thermal correction to Enthalpy 0.354195 Eh
Thermal correction to Gibbs Free Energy 0.279210 Eh
Sum of electronic and zero-point Energies -1086.260153 Eh
Sum of electronic and thermal Energies -1086.238751 Eh
Sum of electronic and thermal Enthalpies -1086.237807 Eh
Sum of electronic and thermal Free Energies -1086.312792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0329 1.8552 0.3629 2.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1315 -142.6140 -148.7427 -30.5576 2.1461 2.0151

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