GENERAL INFO

Title: 000274704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29N3O4
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: -1242.95170206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1891 3.4786 -1.2287 8.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9502 -171.5881 -153.6007 -19.1424 -3.3088 0.5642

JOB |

Energies

Energy Value Units
SCF Done: -1242.95165090 Eh
Zero-point correction 0.463266 Eh
Thermal correction to Energy 0.492350 Eh
Thermal correction to Enthalpy 0.493294 Eh
Thermal correction to Gibbs Free Energy 0.399869 Eh
Sum of electronic and zero-point Energies -1242.488385 Eh
Sum of electronic and thermal Energies -1242.459301 Eh
Sum of electronic and thermal Enthalpies -1242.458357 Eh
Sum of electronic and thermal Free Energies -1242.551782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9595 0.2592 -0.5722 8.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9153 -159.4299 -154.9804 -8.7931 -4.5330 1.9544

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