GENERAL INFO

Title: 000234077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H33N3O
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: -1096.19111758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9999 -2.6276 -6.7275 7.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3522 -168.4030 -153.1793 -6.2947 -4.5548 -6.5069

JOB |

Energies

Energy Value Units
SCF Done: -1096.19099243 Eh
Zero-point correction 0.509675 Eh
Thermal correction to Energy 0.538253 Eh
Thermal correction to Enthalpy 0.539197 Eh
Thermal correction to Gibbs Free Energy 0.445700 Eh
Sum of electronic and zero-point Energies -1095.681317 Eh
Sum of electronic and thermal Energies -1095.652739 Eh
Sum of electronic and thermal Enthalpies -1095.651795 Eh
Sum of electronic and thermal Free Energies -1095.745293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9442 3.9965 6.0252 7.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8935 -171.6788 -150.8045 6.1854 3.8283 -3.1878

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