GENERAL INFO

Title: 000193835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 7 O 2
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: -1078.46076453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3379 -1.5758 2.0963 10.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0372 -136.4134 -131.2426 -7.6840 -8.8529 -4.7001

JOB |

Energies

Energy Value Units
SCF Done: -1078.46071149 Eh
Zero-point correction 0.357291 Eh
Thermal correction to Energy 0.380963 Eh
Thermal correction to Enthalpy 0.381907 Eh
Thermal correction to Gibbs Free Energy 0.299457 Eh
Sum of electronic and zero-point Energies -1078.103421 Eh
Sum of electronic and thermal Energies -1078.079748 Eh
Sum of electronic and thermal Enthalpies -1078.078804 Eh
Sum of electronic and thermal Free Energies -1078.161255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5154 1.5823 0.8131 10.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3164 -130.5549 -136.9323 -3.4349 12.8392 3.7917

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