GENERAL INFO

Title: 000266082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO2
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: -1053.50008632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3848 2.4964 0.0062 2.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2597 -158.6707 -134.3903 -1.3192 13.2497 -0.0200

JOB |

Energies

Energy Value Units
SCF Done: -1053.50002580 Eh
Zero-point correction 0.345836 Eh
Thermal correction to Energy 0.368184 Eh
Thermal correction to Enthalpy 0.369128 Eh
Thermal correction to Gibbs Free Energy 0.292636 Eh
Sum of electronic and zero-point Energies -1053.154190 Eh
Sum of electronic and thermal Energies -1053.131842 Eh
Sum of electronic and thermal Enthalpies -1053.130898 Eh
Sum of electronic and thermal Free Energies -1053.207390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4684 2.4621 0.3233 2.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5315 -158.0718 -135.8733 -4.4461 12.2343 -3.5962

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