GENERAL INFO

Title: 000283245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19NO3
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: -1166.77515049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4290 4.4172 0.8949 5.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2056 -154.2610 -156.5746 1.3627 -2.4036 -11.6177

JOB |

Energies

Energy Value Units
SCF Done: -1166.77517083 Eh
Zero-point correction 0.354828 Eh
Thermal correction to Energy 0.377782 Eh
Thermal correction to Enthalpy 0.378726 Eh
Thermal correction to Gibbs Free Energy 0.299272 Eh
Sum of electronic and zero-point Energies -1166.420343 Eh
Sum of electronic and thermal Energies -1166.397389 Eh
Sum of electronic and thermal Enthalpies -1166.396445 Eh
Sum of electronic and thermal Free Energies -1166.475899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2936 4.3572 -1.4033 5.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2506 -152.5226 -159.2469 -0.6804 -2.5740 11.1621

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