GENERAL INFO

Title: 000063443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 3 O 1
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: -1093.74763182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1540 -3.5874 1.5076 5.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1123 -153.2476 -157.9546 10.2555 -7.6128 6.8721

JOB |

Energies

Energy Value Units
SCF Done: -1093.74764856 Eh
Zero-point correction 0.465068 Eh
Thermal correction to Energy 0.491224 Eh
Thermal correction to Enthalpy 0.492168 Eh
Thermal correction to Gibbs Free Energy 0.407038 Eh
Sum of electronic and zero-point Energies -1093.282581 Eh
Sum of electronic and thermal Energies -1093.256425 Eh
Sum of electronic and thermal Enthalpies -1093.255481 Eh
Sum of electronic and thermal Free Energies -1093.340611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4714 -2.9918 1.8589 5.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5712 -150.1748 -159.2729 10.0860 -9.7181 5.2735

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