GENERAL INFO

Title: 000260802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19NO4
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: -1241.90037352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3200 3.9289 -2.5731 5.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0477 -144.3415 -163.9818 14.9175 -8.7783 -9.4129

JOB |

Energies

Energy Value Units
SCF Done: -1241.90032941 Eh
Zero-point correction 0.362916 Eh
Thermal correction to Energy 0.387021 Eh
Thermal correction to Enthalpy 0.387965 Eh
Thermal correction to Gibbs Free Energy 0.304065 Eh
Sum of electronic and zero-point Energies -1241.537414 Eh
Sum of electronic and thermal Energies -1241.513309 Eh
Sum of electronic and thermal Enthalpies -1241.512365 Eh
Sum of electronic and thermal Free Energies -1241.596265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3524 4.4348 1.4967 5.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9436 -140.9262 -167.2140 -16.1929 -4.8501 3.7364

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