GENERAL INFO

Title: 000065699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1167.70061202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0605 3.0891 0.0510 5.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7287 -156.7254 -159.0760 24.8455 7.5028 -3.6756

JOB |

Energies

Energy Value Units
SCF Done: -1167.70055237 Eh
Zero-point correction 0.450518 Eh
Thermal correction to Energy 0.474724 Eh
Thermal correction to Enthalpy 0.475668 Eh
Thermal correction to Gibbs Free Energy 0.394975 Eh
Sum of electronic and zero-point Energies -1167.250035 Eh
Sum of electronic and thermal Energies -1167.225828 Eh
Sum of electronic and thermal Enthalpies -1167.224884 Eh
Sum of electronic and thermal Free Energies -1167.305577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9029 3.2852 0.1126 5.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0970 -160.0117 -158.7002 -26.1707 5.5626 4.5243

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