GENERAL INFO

Title: 000256135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31NO2
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: -1060.71000739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8396 5.5124 2.0934 6.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4287 -164.3614 -153.5897 24.8910 -3.1772 -9.1024

JOB |

Energies

Energy Value Units
SCF Done: -1060.70998579 Eh
Zero-point correction 0.483480 Eh
Thermal correction to Energy 0.507895 Eh
Thermal correction to Enthalpy 0.508839 Eh
Thermal correction to Gibbs Free Energy 0.429709 Eh
Sum of electronic and zero-point Energies -1060.226506 Eh
Sum of electronic and thermal Energies -1060.202091 Eh
Sum of electronic and thermal Enthalpies -1060.201146 Eh
Sum of electronic and thermal Free Energies -1060.280277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6007 -5.7709 1.6633 6.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8334 -167.4370 -152.4733 25.3059 5.1835 7.9053

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