GENERAL INFO

Title: 000064466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -932.891184265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1553 0.5563 0.2472 3.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1612 -154.0303 -132.1825 0.2151 -0.3847 1.7275

JOB |

Energies

Energy Value Units
SCF Done: -932.891136290 Eh
Zero-point correction 0.357980 Eh
Thermal correction to Energy 0.376425 Eh
Thermal correction to Enthalpy 0.377370 Eh
Thermal correction to Gibbs Free Energy 0.310495 Eh
Sum of electronic and zero-point Energies -932.533157 Eh
Sum of electronic and thermal Energies -932.514711 Eh
Sum of electronic and thermal Enthalpies -932.513767 Eh
Sum of electronic and thermal Free Energies -932.580641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1314 0.6532 -0.3065 3.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8822 -154.0152 -132.2058 -1.3121 -0.2328 -1.6563

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