GENERAL INFO

Title: 000295201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO
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: -979.619096383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8808 1.7161 3.1004 3.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8598 -138.2397 -129.9838 1.6749 3.5799 -0.5500

JOB |

Energies

Energy Value Units
SCF Done: -979.619088113 Eh
Zero-point correction 0.367571 Eh
Thermal correction to Energy 0.388732 Eh
Thermal correction to Enthalpy 0.389676 Eh
Thermal correction to Gibbs Free Energy 0.314396 Eh
Sum of electronic and zero-point Energies -979.251517 Eh
Sum of electronic and thermal Energies -979.230356 Eh
Sum of electronic and thermal Enthalpies -979.229412 Eh
Sum of electronic and thermal Free Energies -979.304693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8523 1.7974 3.0621 3.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0290 -138.3819 -130.0447 1.6927 3.3347 -0.4894

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