GENERAL INFO

Title: 000233091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135659
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: -1128.72259089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5493 -0.6493 1.1424 1.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2894 -144.6619 -146.0579 -1.4550 5.1163 11.0497

JOB |

Energies

Energy Value Units
SCF Done: -1128.72255143 Eh
Zero-point correction 0.355261 Eh
Thermal correction to Energy 0.376886 Eh
Thermal correction to Enthalpy 0.377830 Eh
Thermal correction to Gibbs Free Energy 0.300016 Eh
Sum of electronic and zero-point Energies -1128.367290 Eh
Sum of electronic and thermal Energies -1128.345666 Eh
Sum of electronic and thermal Enthalpies -1128.344722 Eh
Sum of electronic and thermal Free Energies -1128.422535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4755 0.3063 -1.3071 1.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5772 -133.3298 -157.1397 -1.4256 2.5419 1.6830

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