GENERAL INFO

Title: 000288450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO4
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: -1203.77385962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2658 0.1414 -0.4593 5.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0275 -146.4204 -158.3102 3.3804 -3.7709 -6.2591

JOB |

Energies

Energy Value Units
SCF Done: -1203.77380955 Eh
Zero-point correction 0.355623 Eh
Thermal correction to Energy 0.379423 Eh
Thermal correction to Enthalpy 0.380367 Eh
Thermal correction to Gibbs Free Energy 0.295400 Eh
Sum of electronic and zero-point Energies -1203.418186 Eh
Sum of electronic and thermal Energies -1203.394387 Eh
Sum of electronic and thermal Enthalpies -1203.393442 Eh
Sum of electronic and thermal Free Energies -1203.478409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2394 -0.1869 0.6856 5.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7749 -145.0714 -159.4816 -3.7109 2.0026 -4.7504

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