GENERAL INFO

Title: 000258304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161105
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: -499.674122662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6712 1.4040 -1.0118 2.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0468 -66.6071 -70.9529 -9.1906 -0.3827 -1.6080

JOB |

Energies

Energy Value Units
SCF Done: -499.674134219 Eh
Zero-point correction 0.258132 Eh
Thermal correction to Energy 0.270780 Eh
Thermal correction to Enthalpy 0.271725 Eh
Thermal correction to Gibbs Free Energy 0.219836 Eh
Sum of electronic and zero-point Energies -499.416002 Eh
Sum of electronic and thermal Energies -499.403354 Eh
Sum of electronic and thermal Enthalpies -499.402410 Eh
Sum of electronic and thermal Free Energies -499.454298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5532 1.4716 -1.1002 2.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1287 -67.3783 -70.8892 -9.4202 -0.2550 -1.1954

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