GENERAL INFO

Title: 000226845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H21N3
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: -481.024046200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2691 -1.5611 -0.6407 2.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6819 -69.6330 -71.2855 2.8012 -6.4064 1.0462

JOB |

Energies

Energy Value Units
SCF Done: -481.024010556 Eh
Zero-point correction 0.288923 Eh
Thermal correction to Energy 0.304069 Eh
Thermal correction to Enthalpy 0.305013 Eh
Thermal correction to Gibbs Free Energy 0.247433 Eh
Sum of electronic and zero-point Energies -480.735087 Eh
Sum of electronic and thermal Energies -480.719942 Eh
Sum of electronic and thermal Enthalpies -480.718998 Eh
Sum of electronic and thermal Free Energies -480.776577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2804 -1.5978 -0.5130 2.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5914 -69.6300 -71.5293 2.1979 -6.6189 0.9714

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