GENERAL INFO

Title: 000299150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23NO
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: -1056.90700082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0427 -0.4998 -0.5302 1.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3933 -145.7433 -141.4190 8.5782 -0.7206 7.4513

JOB |

Energies

Energy Value Units
SCF Done: -1056.90703004 Eh
Zero-point correction 0.403728 Eh
Thermal correction to Energy 0.426094 Eh
Thermal correction to Enthalpy 0.427038 Eh
Thermal correction to Gibbs Free Energy 0.351585 Eh
Sum of electronic and zero-point Energies -1056.503302 Eh
Sum of electronic and thermal Energies -1056.480936 Eh
Sum of electronic and thermal Enthalpies -1056.479992 Eh
Sum of electronic and thermal Free Energies -1056.555445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0644 0.5029 0.4805 1.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5178 -146.4553 -139.6279 -9.1131 -0.7949 5.6755

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