GENERAL INFO

Title: 000210961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N2O
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: -1110.94684387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1773 2.1831 2.2395 3.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7375 -143.3134 -150.2203 -2.5911 -9.3366 -3.2631

JOB |

Energies

Energy Value Units
SCF Done: -1110.94678590 Eh
Zero-point correction 0.397676 Eh
Thermal correction to Energy 0.419279 Eh
Thermal correction to Enthalpy 0.420223 Eh
Thermal correction to Gibbs Free Energy 0.343788 Eh
Sum of electronic and zero-point Energies -1110.549110 Eh
Sum of electronic and thermal Energies -1110.527507 Eh
Sum of electronic and thermal Enthalpies -1110.526563 Eh
Sum of electronic and thermal Free Energies -1110.602997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3217 -2.4707 1.8984 3.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6073 -143.3356 -150.0985 0.1731 9.8803 1.8535

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