GENERAL INFO

Title: 000244049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147231
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: -632.042607005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0182 1.6200 -1.4320 2.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3154 -76.6887 -94.3571 -5.1566 1.3585 -4.0299

JOB |

Energies

Energy Value Units
SCF Done: -632.042614772 Eh
Zero-point correction 0.291426 Eh
Thermal correction to Energy 0.306640 Eh
Thermal correction to Enthalpy 0.307584 Eh
Thermal correction to Gibbs Free Energy 0.248228 Eh
Sum of electronic and zero-point Energies -631.751189 Eh
Sum of electronic and thermal Energies -631.735975 Eh
Sum of electronic and thermal Enthalpies -631.735031 Eh
Sum of electronic and thermal Free Energies -631.794387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0773 1.6255 1.3379 2.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1183 -76.7484 -94.7028 5.9043 1.4696 2.9800

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