GENERAL INFO

Title: 000292506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H29N3
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: -638.008808714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0338 -0.8399 0.6925 1.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6404 -96.1781 -99.2205 6.1328 0.3038 -1.7910

JOB |

Energies

Energy Value Units
SCF Done: -638.008809176 Eh
Zero-point correction 0.401668 Eh
Thermal correction to Energy 0.422353 Eh
Thermal correction to Enthalpy 0.423297 Eh
Thermal correction to Gibbs Free Energy 0.350015 Eh
Sum of electronic and zero-point Energies -637.607141 Eh
Sum of electronic and thermal Energies -637.586456 Eh
Sum of electronic and thermal Enthalpies -637.585512 Eh
Sum of electronic and thermal Free Energies -637.658795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0290 0.7236 -0.8133 1.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5460 -99.0957 -96.4281 -0.0490 -6.1236 -1.8959

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