GENERAL INFO

Title: 000049968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -812.773766851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3246 3.3406 -0.0865 5.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2628 -106.5895 -109.3204 17.4118 1.0491 0.7473

JOB |

Energies

Energy Value Units
SCF Done: -812.773799393 Eh
Zero-point correction 0.304813 Eh
Thermal correction to Energy 0.325084 Eh
Thermal correction to Enthalpy 0.326029 Eh
Thermal correction to Gibbs Free Energy 0.254785 Eh
Sum of electronic and zero-point Energies -812.468986 Eh
Sum of electronic and thermal Energies -812.448715 Eh
Sum of electronic and thermal Enthalpies -812.447771 Eh
Sum of electronic and thermal Free Energies -812.519014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1242 -3.5827 -0.1670 5.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6958 -108.9653 -109.3055 17.2214 -1.0975 -0.9313

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