GENERAL INFO

Title: 000038635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24865
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: -1093.72147812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7518 -1.6405 0.4080 1.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1019 -149.2271 -151.5116 -2.3461 -3.3993 0.9119

JOB |

Energies

Energy Value Units
SCF Done: -1093.72141573 Eh
Zero-point correction 0.463181 Eh
Thermal correction to Energy 0.489833 Eh
Thermal correction to Enthalpy 0.490777 Eh
Thermal correction to Gibbs Free Energy 0.404640 Eh
Sum of electronic and zero-point Energies -1093.258235 Eh
Sum of electronic and thermal Energies -1093.231583 Eh
Sum of electronic and thermal Enthalpies -1093.230639 Eh
Sum of electronic and thermal Free Energies -1093.316776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5106 1.6818 0.5788 1.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2433 -148.4309 -151.4311 -2.2737 3.0524 -1.0658

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