GENERAL INFO

Title: 000256855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162252
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: -1168.93739424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3549 4.9837 0.9249 5.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3615 -162.2026 -158.4878 1.8215 3.9453 0.4127

JOB |

Energies

Energy Value Units
SCF Done: -1168.93743529 Eh
Zero-point correction 0.470166 Eh
Thermal correction to Energy 0.497534 Eh
Thermal correction to Enthalpy 0.498478 Eh
Thermal correction to Gibbs Free Energy 0.408990 Eh
Sum of electronic and zero-point Energies -1168.467270 Eh
Sum of electronic and thermal Energies -1168.439901 Eh
Sum of electronic and thermal Enthalpies -1168.438957 Eh
Sum of electronic and thermal Free Energies -1168.528445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9092 1.7573 -0.5815 5.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6897 -156.1306 -160.1601 7.4868 -0.0601 1.2185

Report data Creative Commons License
This HTML file Creative Commons License