GENERAL INFO

Title: 000206918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34N2O2
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: -1079.10920829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8465 0.8618 -1.0706 2.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1133 -144.7694 -143.3469 -2.2188 -5.2163 0.6253

JOB |

Energies

Energy Value Units
SCF Done: -1079.10929670 Eh
Zero-point correction 0.511890 Eh
Thermal correction to Energy 0.539557 Eh
Thermal correction to Enthalpy 0.540501 Eh
Thermal correction to Gibbs Free Energy 0.454339 Eh
Sum of electronic and zero-point Energies -1078.597407 Eh
Sum of electronic and thermal Energies -1078.569740 Eh
Sum of electronic and thermal Enthalpies -1078.568795 Eh
Sum of electronic and thermal Free Energies -1078.654958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9497 -0.5025 1.1167 2.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1388 -144.0854 -144.3351 2.4667 5.6631 0.8837

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