GENERAL INFO

Title: 000015129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 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: -1059.50311080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0170 -1.6493 0.0142 1.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8388 -150.7419 -144.2997 -3.3705 1.4271 -8.3346

JOB |

Energies

Energy Value Units
SCF Done: -1059.50317049 Eh
Zero-point correction 0.456996 Eh
Thermal correction to Energy 0.482680 Eh
Thermal correction to Enthalpy 0.483624 Eh
Thermal correction to Gibbs Free Energy 0.400045 Eh
Sum of electronic and zero-point Energies -1059.046175 Eh
Sum of electronic and thermal Energies -1059.020490 Eh
Sum of electronic and thermal Enthalpies -1059.019546 Eh
Sum of electronic and thermal Free Energies -1059.103125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4706 -1.5811 0.0169 1.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4464 -147.4047 -144.9777 5.8613 -1.0997 7.7287

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