GENERAL INFO

Title: 000207473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 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: -703.425329740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4021 -0.1114 0.7341 2.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0259 -84.0994 -97.4881 -2.9392 -0.7989 -2.9474

JOB |

Energies

Energy Value Units
SCF Done: -703.425350231 Eh
Zero-point correction 0.299182 Eh
Thermal correction to Energy 0.315598 Eh
Thermal correction to Enthalpy 0.316542 Eh
Thermal correction to Gibbs Free Energy 0.253362 Eh
Sum of electronic and zero-point Energies -703.126168 Eh
Sum of electronic and thermal Energies -703.109753 Eh
Sum of electronic and thermal Enthalpies -703.108808 Eh
Sum of electronic and thermal Free Energies -703.171988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3957 0.1221 0.7537 2.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8628 -83.8165 -97.7267 -2.7289 1.0275 2.4081

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