GENERAL INFO

Title: 000272865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170914
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: -1241.91698978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7432 5.7336 0.0490 5.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3171 -161.2073 -164.2406 4.5450 -4.7719 3.5100

JOB |

Energies

Energy Value Units
SCF Done: -1241.91696679 Eh
Zero-point correction 0.362439 Eh
Thermal correction to Energy 0.386712 Eh
Thermal correction to Enthalpy 0.387656 Eh
Thermal correction to Gibbs Free Energy 0.304522 Eh
Sum of electronic and zero-point Energies -1241.554528 Eh
Sum of electronic and thermal Energies -1241.530255 Eh
Sum of electronic and thermal Enthalpies -1241.529311 Eh
Sum of electronic and thermal Free Energies -1241.612445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2668 -5.4891 0.8075 5.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5374 -158.9475 -163.7124 -4.6814 8.1920 1.5606

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