GENERAL INFO

Title: 000213441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29N3O5
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: -1318.15353253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3386 3.2171 -3.7494 5.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6970 -173.7274 -171.7473 22.3587 14.1783 -5.6077

JOB |

Energies

Energy Value Units
SCF Done: -1318.15353760 Eh
Zero-point correction 0.468151 Eh
Thermal correction to Energy 0.497833 Eh
Thermal correction to Enthalpy 0.498777 Eh
Thermal correction to Gibbs Free Energy 0.405379 Eh
Sum of electronic and zero-point Energies -1317.685387 Eh
Sum of electronic and thermal Energies -1317.655705 Eh
Sum of electronic and thermal Enthalpies -1317.654761 Eh
Sum of electronic and thermal Free Energies -1317.748159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2908 3.6424 -3.3702 5.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2720 -172.2030 -170.9354 21.2825 17.7873 -5.8451

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