GENERAL INFO

Title: 000231372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2O
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: -499.692837529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3340 -0.0967 1.9467 1.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3342 -75.1395 -66.0938 7.0632 0.3410 4.0787

JOB |

Energies

Energy Value Units
SCF Done: -499.692785885 Eh
Zero-point correction 0.259522 Eh
Thermal correction to Energy 0.272104 Eh
Thermal correction to Enthalpy 0.273049 Eh
Thermal correction to Gibbs Free Energy 0.220663 Eh
Sum of electronic and zero-point Energies -499.433264 Eh
Sum of electronic and thermal Energies -499.420681 Eh
Sum of electronic and thermal Enthalpies -499.419737 Eh
Sum of electronic and thermal Free Energies -499.472123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3065 -0.0138 1.9535 1.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5856 -75.5524 -66.5347 6.3399 0.1014 4.2810

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