GENERAL INFO

Title: 000022768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 1 O 1
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: -979.579708150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0225 -1.3494 2.7544 3.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1426 -130.6408 -133.1272 -0.2881 2.5877 3.1662

JOB |

Energies

Energy Value Units
SCF Done: -979.579641787 Eh
Zero-point correction 0.366777 Eh
Thermal correction to Energy 0.388097 Eh
Thermal correction to Enthalpy 0.389041 Eh
Thermal correction to Gibbs Free Energy 0.310148 Eh
Sum of electronic and zero-point Energies -979.212865 Eh
Sum of electronic and thermal Energies -979.191545 Eh
Sum of electronic and thermal Enthalpies -979.190601 Eh
Sum of electronic and thermal Free Energies -979.269494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3004 -0.0910 2.8638 3.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6396 -129.6441 -134.4568 -0.2341 -1.3577 -3.4045

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