GENERAL INFO

Title: 000255386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H33NO2
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: -1061.84044296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2784 -1.4476 -3.2402 3.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1096 -159.2085 -150.9626 20.8816 -0.2169 0.1271

JOB |

Energies

Energy Value Units
SCF Done: -1061.84043355 Eh
Zero-point correction 0.506538 Eh
Thermal correction to Energy 0.530689 Eh
Thermal correction to Enthalpy 0.531633 Eh
Thermal correction to Gibbs Free Energy 0.454297 Eh
Sum of electronic and zero-point Energies -1061.333895 Eh
Sum of electronic and thermal Energies -1061.309745 Eh
Sum of electronic and thermal Enthalpies -1061.308800 Eh
Sum of electronic and thermal Free Energies -1061.386137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2775 -1.3474 3.2831 3.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8657 -159.4340 -151.2231 -20.9986 0.4748 0.0993

Report data Creative Commons License
This HTML file Creative Commons License