GENERAL INFO

Title: 000255208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3
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: -632.044044561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0266 -0.3001 -0.1531 2.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4829 -87.1472 -93.9849 -7.0111 1.5368 -3.1151

JOB |

Energies

Energy Value Units
SCF Done: -632.044055341 Eh
Zero-point correction 0.291110 Eh
Thermal correction to Energy 0.307354 Eh
Thermal correction to Enthalpy 0.308298 Eh
Thermal correction to Gibbs Free Energy 0.245818 Eh
Sum of electronic and zero-point Energies -631.752945 Eh
Sum of electronic and thermal Energies -631.736702 Eh
Sum of electronic and thermal Enthalpies -631.735758 Eh
Sum of electronic and thermal Free Energies -631.798237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0067 0.3753 0.2289 2.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8146 -86.1912 -94.4060 7.1744 -0.7659 -2.5083

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