GENERAL INFO

Title: 000210664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29N3O2
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: -1168.86784735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8302 2.5795 0.2743 4.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2004 -142.6813 -161.5788 -5.6014 3.8463 4.8790

JOB |

Energies

Energy Value Units
SCF Done: -1168.86784072 Eh
Zero-point correction 0.472625 Eh
Thermal correction to Energy 0.498095 Eh
Thermal correction to Enthalpy 0.499040 Eh
Thermal correction to Gibbs Free Energy 0.414522 Eh
Sum of electronic and zero-point Energies -1168.395215 Eh
Sum of electronic and thermal Energies -1168.369745 Eh
Sum of electronic and thermal Enthalpies -1168.368801 Eh
Sum of electronic and thermal Free Energies -1168.453318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8130 -2.6023 -0.2966 4.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3159 -142.9747 -161.4804 5.5183 -3.8876 5.1140

Report data Creative Commons License
This HTML file Creative Commons License