GENERAL INFO

Title: 000233688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31N3O2
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: -1170.09713664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8003 -1.7580 0.3182 1.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9111 -149.0876 -167.6643 1.5355 -1.4823 -4.0179

JOB |

Energies

Energy Value Units
SCF Done: -1170.09713680 Eh
Zero-point correction 0.494921 Eh
Thermal correction to Energy 0.521575 Eh
Thermal correction to Enthalpy 0.522519 Eh
Thermal correction to Gibbs Free Energy 0.435065 Eh
Sum of electronic and zero-point Energies -1169.602216 Eh
Sum of electronic and thermal Energies -1169.575562 Eh
Sum of electronic and thermal Enthalpies -1169.574618 Eh
Sum of electronic and thermal Free Energies -1169.662072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8056 -1.7603 -0.2915 1.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3699 -148.9551 -167.7954 -1.0012 -1.2425 3.7299

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