GENERAL INFO

Title: 000214124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H33NO2
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: -1023.84184501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5856 -0.5782 -0.9508 1.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0517 -143.7057 -149.8516 2.9783 -2.0594 -3.2237

JOB |

Energies

Energy Value Units
SCF Done: -1023.84193182 Eh
Zero-point correction 0.498537 Eh
Thermal correction to Energy 0.523502 Eh
Thermal correction to Enthalpy 0.524446 Eh
Thermal correction to Gibbs Free Energy 0.442444 Eh
Sum of electronic and zero-point Energies -1023.343395 Eh
Sum of electronic and thermal Energies -1023.318430 Eh
Sum of electronic and thermal Enthalpies -1023.317486 Eh
Sum of electronic and thermal Free Energies -1023.399488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7535 0.4625 0.8938 1.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6275 -143.7058 -149.4461 -1.8025 4.4791 -2.8440

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