GENERAL INFO

Title: 000200642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 7
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: -850.776720514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2584 2.1530 0.9472 4.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8842 -102.3709 -110.8833 -7.6610 -2.0075 4.9654

JOB |

Energies

Energy Value Units
SCF Done: -850.776697309 Eh
Zero-point correction 0.309267 Eh
Thermal correction to Energy 0.329338 Eh
Thermal correction to Enthalpy 0.330282 Eh
Thermal correction to Gibbs Free Energy 0.258650 Eh
Sum of electronic and zero-point Energies -850.467431 Eh
Sum of electronic and thermal Energies -850.447359 Eh
Sum of electronic and thermal Enthalpies -850.446415 Eh
Sum of electronic and thermal Free Energies -850.518048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7232 1.4609 -0.3905 4.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6723 -102.4624 -112.9616 1.1713 -0.4486 -1.7671

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