GENERAL INFO

Title: 000270493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172860
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: -1166.77651423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9963 0.3081 7.4201 7.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2200 -149.8712 -164.7534 7.8989 -9.8502 -8.6358

JOB |

Energies

Energy Value Units
SCF Done: -1166.77651592 Eh
Zero-point correction 0.359632 Eh
Thermal correction to Energy 0.382059 Eh
Thermal correction to Enthalpy 0.383003 Eh
Thermal correction to Gibbs Free Energy 0.301883 Eh
Sum of electronic and zero-point Energies -1166.416884 Eh
Sum of electronic and thermal Energies -1166.394457 Eh
Sum of electronic and thermal Enthalpies -1166.393513 Eh
Sum of electronic and thermal Free Energies -1166.474633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7057 -5.9785 -4.4615 7.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7855 -166.0803 -152.1855 4.3314 11.4366 -4.1479

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