GENERAL INFO

Title: 000187602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 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: -1122.00867843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0693 -1.5381 0.4667 5.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9178 -127.2409 -161.8034 -4.1613 -14.7643 -5.2954

JOB |

Energies

Energy Value Units
SCF Done: -1122.00862996 Eh
Zero-point correction 0.326916 Eh
Thermal correction to Energy 0.350929 Eh
Thermal correction to Enthalpy 0.351873 Eh
Thermal correction to Gibbs Free Energy 0.269657 Eh
Sum of electronic and zero-point Energies -1121.681714 Eh
Sum of electronic and thermal Energies -1121.657701 Eh
Sum of electronic and thermal Enthalpies -1121.656757 Eh
Sum of electronic and thermal Free Energies -1121.738973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3884 -2.7217 -1.2695 5.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9168 -127.2785 -154.8784 0.7646 -22.7711 7.3782

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