GENERAL INFO

Title: 000165030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1169.28184694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3287 -2.7552 0.4642 3.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5666 -118.7133 -161.2312 -9.4477 -3.2295 1.7088

JOB |

Energies

Energy Value Units
SCF Done: -1169.28184266 Eh
Zero-point correction 0.481689 Eh
Thermal correction to Energy 0.509662 Eh
Thermal correction to Enthalpy 0.510606 Eh
Thermal correction to Gibbs Free Energy 0.422574 Eh
Sum of electronic and zero-point Energies -1168.800154 Eh
Sum of electronic and thermal Energies -1168.772181 Eh
Sum of electronic and thermal Enthalpies -1168.771237 Eh
Sum of electronic and thermal Free Energies -1168.859269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5887 -2.6816 -0.0306 3.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0914 -118.9058 -161.3755 -8.6088 -1.9695 0.8856

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