GENERAL INFO

Title: 000188489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 1 O 3
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: -1205.99364057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3038 1.7015 -0.3750 2.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1516 -141.7028 -165.5148 7.2675 -3.3637 3.5234

JOB |

Energies

Energy Value Units
SCF Done: -1205.99360447 Eh
Zero-point correction 0.383756 Eh
Thermal correction to Energy 0.409726 Eh
Thermal correction to Enthalpy 0.410670 Eh
Thermal correction to Gibbs Free Energy 0.325680 Eh
Sum of electronic and zero-point Energies -1205.609848 Eh
Sum of electronic and thermal Energies -1205.583879 Eh
Sum of electronic and thermal Enthalpies -1205.582935 Eh
Sum of electronic and thermal Free Energies -1205.667925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0871 -1.8714 -0.2323 2.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1633 -140.5712 -164.7526 7.7995 3.4002 -4.9569

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