GENERAL INFO

Title: 000226243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146832
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: -1128.69507167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4590 -5.0750 0.6677 5.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8666 -139.2092 -142.9530 -0.5178 -1.1333 -4.0067

JOB |

Energies

Energy Value Units
SCF Done: -1128.69508194 Eh
Zero-point correction 0.351188 Eh
Thermal correction to Energy 0.374440 Eh
Thermal correction to Enthalpy 0.375384 Eh
Thermal correction to Gibbs Free Energy 0.294540 Eh
Sum of electronic and zero-point Energies -1128.343894 Eh
Sum of electronic and thermal Energies -1128.320642 Eh
Sum of electronic and thermal Enthalpies -1128.319698 Eh
Sum of electronic and thermal Free Energies -1128.400542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8919 5.0371 -0.4972 5.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5834 -139.0338 -143.4422 0.2335 0.1579 -3.8634

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