GENERAL INFO

Title: 000280748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO3
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: -1129.93959297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2942 -2.7852 2.1393 3.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1433 -155.9587 -144.9711 2.2041 0.0797 7.1860

JOB |

Energies

Energy Value Units
SCF Done: -1129.93968625 Eh
Zero-point correction 0.379432 Eh
Thermal correction to Energy 0.401026 Eh
Thermal correction to Enthalpy 0.401971 Eh
Thermal correction to Gibbs Free Energy 0.326484 Eh
Sum of electronic and zero-point Energies -1129.560254 Eh
Sum of electronic and thermal Energies -1129.538660 Eh
Sum of electronic and thermal Enthalpies -1129.537716 Eh
Sum of electronic and thermal Free Energies -1129.613202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5985 1.8099 -2.9637 3.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4866 -150.0393 -150.5754 -3.2102 2.5073 8.7852

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