GENERAL INFO

Title: 000216622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126315
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: -1096.17109262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0751 -4.1913 1.2056 5.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3196 -154.8223 -160.8045 -10.1629 11.1999 -4.7573

JOB |

Energies

Energy Value Units
SCF Done: -1096.17083731 Eh
Zero-point correction 0.515774 Eh
Thermal correction to Energy 0.540811 Eh
Thermal correction to Enthalpy 0.541755 Eh
Thermal correction to Gibbs Free Energy 0.459620 Eh
Sum of electronic and zero-point Energies -1095.655063 Eh
Sum of electronic and thermal Energies -1095.630026 Eh
Sum of electronic and thermal Enthalpies -1095.629082 Eh
Sum of electronic and thermal Free Energies -1095.711217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0036 -4.4103 -0.0723 5.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9594 -152.5544 -163.2305 13.5575 6.3120 2.6357

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