GENERAL INFO

Title: 000206832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3
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: -786.646797946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4646 -1.2598 -0.8197 2.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5963 -106.8998 -113.5380 -2.8992 -3.1413 4.9824

JOB |

Energies

Energy Value Units
SCF Done: -786.646805048 Eh
Zero-point correction 0.362983 Eh
Thermal correction to Energy 0.380744 Eh
Thermal correction to Enthalpy 0.381688 Eh
Thermal correction to Gibbs Free Energy 0.316016 Eh
Sum of electronic and zero-point Energies -786.283822 Eh
Sum of electronic and thermal Energies -786.266061 Eh
Sum of electronic and thermal Enthalpies -786.265117 Eh
Sum of electronic and thermal Free Energies -786.330789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4454 -1.3300 0.7380 2.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1193 -106.8863 -113.5825 3.2913 -3.3704 -4.7890

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