GENERAL INFO

Title: 000229943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141219
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: -1111.02077850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1460 0.7191 -0.5123 2.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2581 -153.4378 -163.3236 9.1869 0.6526 4.9601

JOB |

Energies

Energy Value Units
SCF Done: -1111.02079780 Eh
Zero-point correction 0.394425 Eh
Thermal correction to Energy 0.417795 Eh
Thermal correction to Enthalpy 0.418740 Eh
Thermal correction to Gibbs Free Energy 0.340302 Eh
Sum of electronic and zero-point Energies -1110.626373 Eh
Sum of electronic and thermal Energies -1110.603002 Eh
Sum of electronic and thermal Enthalpies -1110.602058 Eh
Sum of electronic and thermal Free Energies -1110.680496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1914 -0.5169 0.5669 2.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7105 -153.3402 -164.3014 -4.0787 -0.8759 3.7967

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