GENERAL INFO

Title: 000194104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 7 O 3
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: -1155.96211221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3598 -3.0354 4.0557 5.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4238 -135.6168 -137.9730 -6.7659 11.2897 -4.8725

JOB |

Energies

Energy Value Units
SCF Done: -1155.96204534 Eh
Zero-point correction 0.404685 Eh
Thermal correction to Energy 0.431102 Eh
Thermal correction to Enthalpy 0.432047 Eh
Thermal correction to Gibbs Free Energy 0.344508 Eh
Sum of electronic and zero-point Energies -1155.557360 Eh
Sum of electronic and thermal Energies -1155.530943 Eh
Sum of electronic and thermal Enthalpies -1155.529999 Eh
Sum of electronic and thermal Free Energies -1155.617538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5377 2.2209 -4.5352 5.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1674 -137.1046 -136.4648 3.5642 -10.6316 -5.2629

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