GENERAL INFO

Title: 000222053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130274
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: -1060.68663299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9546 0.8526 1.2282 1.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2224 -147.0850 -149.0153 -5.3960 0.9689 2.5086

JOB |

Energies

Energy Value Units
SCF Done: -1060.68661175 Eh
Zero-point correction 0.483136 Eh
Thermal correction to Energy 0.508041 Eh
Thermal correction to Enthalpy 0.508985 Eh
Thermal correction to Gibbs Free Energy 0.425647 Eh
Sum of electronic and zero-point Energies -1060.203475 Eh
Sum of electronic and thermal Energies -1060.178571 Eh
Sum of electronic and thermal Enthalpies -1060.177627 Eh
Sum of electronic and thermal Free Energies -1060.260965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9286 1.1078 1.0278 1.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4559 -146.1829 -150.1923 -4.7545 2.1065 1.8615

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