GENERAL INFO

Title: 000039098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 1 O 4
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: -1203.83749891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2712 -3.0671 -3.4229 4.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2068 -148.9900 -152.2105 -8.7284 -3.5086 -3.6224

JOB |

Energies

Energy Value Units
SCF Done: -1203.83740013 Eh
Zero-point correction 0.354432 Eh
Thermal correction to Energy 0.378773 Eh
Thermal correction to Enthalpy 0.379717 Eh
Thermal correction to Gibbs Free Energy 0.295114 Eh
Sum of electronic and zero-point Energies -1203.482968 Eh
Sum of electronic and thermal Energies -1203.458628 Eh
Sum of electronic and thermal Enthalpies -1203.457683 Eh
Sum of electronic and thermal Free Energies -1203.542286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4395 3.3895 3.0836 4.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1915 -150.5936 -151.2270 8.1223 2.4133 -3.6710

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