GENERAL INFO

Title: 000241718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18N2O
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: -1070.54041855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4629 2.7806 2.7065 3.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7443 -145.6812 -145.8617 -1.5762 7.2404 2.0659

JOB |

Energies

Energy Value Units
SCF Done: -1070.54042468 Eh
Zero-point correction 0.345386 Eh
Thermal correction to Energy 0.366378 Eh
Thermal correction to Enthalpy 0.367322 Eh
Thermal correction to Gibbs Free Energy 0.290776 Eh
Sum of electronic and zero-point Energies -1070.195038 Eh
Sum of electronic and thermal Energies -1070.174047 Eh
Sum of electronic and thermal Enthalpies -1070.173102 Eh
Sum of electronic and thermal Free Energies -1070.249649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6581 -2.7948 -2.6513 3.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3954 -145.1548 -145.8550 3.0573 -7.6370 1.3427

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