GENERAL INFO

Title: 000151917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 4 O 5
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: -1411.62277972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2613 -1.8802 -0.3284 3.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3672 -187.3839 -164.7082 -6.4191 12.6689 6.3408

JOB |

Energies

Energy Value Units
SCF Done: -1411.62276949 Eh
Zero-point correction 0.494343 Eh
Thermal correction to Energy 0.524533 Eh
Thermal correction to Enthalpy 0.525477 Eh
Thermal correction to Gibbs Free Energy 0.428022 Eh
Sum of electronic and zero-point Energies -1411.128427 Eh
Sum of electronic and thermal Energies -1411.098236 Eh
Sum of electronic and thermal Enthalpies -1411.097292 Eh
Sum of electronic and thermal Free Energies -1411.194748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9057 -2.3006 -0.7404 3.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2468 -190.4549 -162.2373 -2.7094 11.5006 4.5698

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