GENERAL INFO

Title: 000243939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N2O2
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: -1148.13201317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2280 0.2594 -0.4699 0.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9820 -148.6289 -148.0178 1.3010 12.9671 1.6215

JOB |

Energies

Energy Value Units
SCF Done: -1148.13191889 Eh
Zero-point correction 0.394252 Eh
Thermal correction to Energy 0.418454 Eh
Thermal correction to Enthalpy 0.419398 Eh
Thermal correction to Gibbs Free Energy 0.337703 Eh
Sum of electronic and zero-point Energies -1147.737666 Eh
Sum of electronic and thermal Energies -1147.713465 Eh
Sum of electronic and thermal Enthalpies -1147.712521 Eh
Sum of electronic and thermal Free Energies -1147.794216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3875 -0.3259 0.2894 0.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3313 -148.9562 -159.4814 0.9270 -3.4079 -1.3343

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