GENERAL INFO

Title: 000268354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164511
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: -1070.56264137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7303 -5.0024 1.7349 5.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7682 -154.5647 -154.4366 -19.1267 7.0540 -5.0170

JOB |

Energies

Energy Value Units
SCF Done: -1070.56264440 Eh
Zero-point correction 0.344830 Eh
Thermal correction to Energy 0.365963 Eh
Thermal correction to Enthalpy 0.366907 Eh
Thermal correction to Gibbs Free Energy 0.292731 Eh
Sum of electronic and zero-point Energies -1070.217815 Eh
Sum of electronic and thermal Energies -1070.196681 Eh
Sum of electronic and thermal Enthalpies -1070.195737 Eh
Sum of electronic and thermal Free Energies -1070.269913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7235 5.2909 -0.2245 5.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6161 -151.1623 -157.8978 -19.9577 0.4555 3.8925

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