GENERAL INFO

Title: 000258253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO3
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: -1128.73048229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6673 2.9241 0.1843 4.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0900 -148.3658 -146.9676 -11.0598 5.0716 -8.6100

JOB |

Energies

Energy Value Units
SCF Done: -1128.73046221 Eh
Zero-point correction 0.353615 Eh
Thermal correction to Energy 0.376049 Eh
Thermal correction to Enthalpy 0.376993 Eh
Thermal correction to Gibbs Free Energy 0.298167 Eh
Sum of electronic and zero-point Energies -1128.376847 Eh
Sum of electronic and thermal Energies -1128.354413 Eh
Sum of electronic and thermal Enthalpies -1128.353469 Eh
Sum of electronic and thermal Free Energies -1128.432295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7457 -2.8263 0.1092 4.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6845 -148.6968 -146.8267 -10.9701 -5.1668 8.7509

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