GENERAL INFO

Title: 000222043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H31NO2
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: -1022.68330456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0970 -4.3677 -5.1154 8.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2851 -147.5074 -152.2415 1.8371 -3.4877 -9.6201

JOB |

Energies

Energy Value Units
SCF Done: -1022.68332158 Eh
Zero-point correction 0.479579 Eh
Thermal correction to Energy 0.502095 Eh
Thermal correction to Enthalpy 0.503039 Eh
Thermal correction to Gibbs Free Energy 0.428335 Eh
Sum of electronic and zero-point Energies -1022.203742 Eh
Sum of electronic and thermal Energies -1022.181226 Eh
Sum of electronic and thermal Enthalpies -1022.180282 Eh
Sum of electronic and thermal Free Energies -1022.254987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0883 4.6924 4.8284 8.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2221 -148.7793 -151.1933 -1.1134 4.1025 -9.9634

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