GENERAL INFO

Title: 000265349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26N4
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: -690.832408719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4604 -0.3410 -0.7133 2.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7432 -100.1852 -98.5930 4.2437 0.1893 -0.2750

JOB |

Energies

Energy Value Units
SCF Done: -690.832385064 Eh
Zero-point correction 0.376278 Eh
Thermal correction to Energy 0.394604 Eh
Thermal correction to Enthalpy 0.395548 Eh
Thermal correction to Gibbs Free Energy 0.327379 Eh
Sum of electronic and zero-point Energies -690.456107 Eh
Sum of electronic and thermal Energies -690.437781 Eh
Sum of electronic and thermal Enthalpies -690.436837 Eh
Sum of electronic and thermal Free Energies -690.505006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4548 0.3406 0.7323 2.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1933 -100.0802 -98.6374 -4.2502 -0.2271 -0.3069

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