GENERAL INFO

Title: 000244283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20N2O
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: -500.871991849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5943 -0.5706 -1.5741 2.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0771 -70.3208 -66.7402 2.3985 -3.6204 -2.1468

JOB |

Energies

Energy Value Units
SCF Done: -500.872023377 Eh
Zero-point correction 0.278387 Eh
Thermal correction to Energy 0.293054 Eh
Thermal correction to Enthalpy 0.293998 Eh
Thermal correction to Gibbs Free Energy 0.236718 Eh
Sum of electronic and zero-point Energies -500.593637 Eh
Sum of electronic and thermal Energies -500.578970 Eh
Sum of electronic and thermal Enthalpies -500.578026 Eh
Sum of electronic and thermal Free Energies -500.635305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7474 -0.5630 1.4051 2.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0799 -72.0908 -66.1321 -2.9730 -4.3493 0.2673

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