GENERAL INFO

Title: 000282405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H19NO
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: -1054.52066981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9806 -2.4230 2.7924 5.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5911 -145.3644 -135.3703 -4.2048 -11.8171 6.5805

JOB |

Energies

Energy Value Units
SCF Done: -1054.52068515 Eh
Zero-point correction 0.355886 Eh
Thermal correction to Energy 0.376934 Eh
Thermal correction to Enthalpy 0.377879 Eh
Thermal correction to Gibbs Free Energy 0.303516 Eh
Sum of electronic and zero-point Energies -1054.164799 Eh
Sum of electronic and thermal Energies -1054.143751 Eh
Sum of electronic and thermal Enthalpies -1054.142807 Eh
Sum of electronic and thermal Free Energies -1054.217169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1563 -1.3627 3.2215 5.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5336 -141.1524 -148.6636 -6.6292 -4.1110 1.8640

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