GENERAL INFO

Title: 000206904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32N2O3
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: -1153.04342664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3390 -1.0702 1.8493 3.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5126 -157.2315 -150.3631 11.1126 -4.5314 8.3200

JOB |

Energies

Energy Value Units
SCF Done: -1153.04352570 Eh
Zero-point correction 0.496786 Eh
Thermal correction to Energy 0.523160 Eh
Thermal correction to Enthalpy 0.524104 Eh
Thermal correction to Gibbs Free Energy 0.441540 Eh
Sum of electronic and zero-point Energies -1152.546740 Eh
Sum of electronic and thermal Energies -1152.520366 Eh
Sum of electronic and thermal Enthalpies -1152.519421 Eh
Sum of electronic and thermal Free Energies -1152.601986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3095 -0.9825 1.9343 3.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5984 -151.8584 -154.2230 8.1651 -7.7738 8.6494

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