GENERAL INFO

Title: 000224597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25N3
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: -635.599885933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8465 -3.3952 0.4909 5.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7261 -99.4430 -91.2043 -15.2407 2.9414 3.2004

JOB |

Energies

Energy Value Units
SCF Done: -635.599865248 Eh
Zero-point correction 0.355625 Eh
Thermal correction to Energy 0.375282 Eh
Thermal correction to Enthalpy 0.376227 Eh
Thermal correction to Gibbs Free Energy 0.304008 Eh
Sum of electronic and zero-point Energies -635.244241 Eh
Sum of electronic and thermal Energies -635.224583 Eh
Sum of electronic and thermal Enthalpies -635.223639 Eh
Sum of electronic and thermal Free Energies -635.295858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7394 3.3340 1.2098 5.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3754 -100.8873 -91.0263 16.0417 6.4783 -2.3280

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