GENERAL INFO

Title: 000284630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4
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: -686.129654837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4416 -3.6472 0.6080 7.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1759 -95.1237 -93.2354 10.4563 -2.1900 0.3404

JOB |

Energies

Energy Value Units
SCF Done: -686.129398512 Eh
Zero-point correction 0.290965 Eh
Thermal correction to Energy 0.303668 Eh
Thermal correction to Enthalpy 0.304613 Eh
Thermal correction to Gibbs Free Energy 0.252232 Eh
Sum of electronic and zero-point Energies -685.838434 Eh
Sum of electronic and thermal Energies -685.825730 Eh
Sum of electronic and thermal Enthalpies -685.824786 Eh
Sum of electronic and thermal Free Energies -685.877167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2847 3.9580 -0.0631 7.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2831 -96.4519 -93.1587 -12.1982 0.3220 -0.1534

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