GENERAL INFO

Title: 000064043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1124.68691895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8137 1.9962 -1.6232 3.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4011 -149.0136 -154.2639 -9.2655 3.8888 6.8910

JOB |

Energies

Energy Value Units
SCF Done: -1124.68691657 Eh
Zero-point correction 0.341937 Eh
Thermal correction to Energy 0.362569 Eh
Thermal correction to Enthalpy 0.363513 Eh
Thermal correction to Gibbs Free Energy 0.290633 Eh
Sum of electronic and zero-point Energies -1124.344980 Eh
Sum of electronic and thermal Energies -1124.324348 Eh
Sum of electronic and thermal Enthalpies -1124.323404 Eh
Sum of electronic and thermal Free Energies -1124.396284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2674 -1.1258 -1.6107 3.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0180 -150.5238 -156.0339 -3.6379 -1.4413 -7.3448

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