GENERAL INFO

Title: 000233349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138793
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: -499.673380040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9693 1.0022 0.3420 1.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1078 -67.1048 -65.8510 1.2867 8.6025 -1.0606

JOB |

Energies

Energy Value Units
SCF Done: -499.673383975 Eh
Zero-point correction 0.258457 Eh
Thermal correction to Energy 0.271093 Eh
Thermal correction to Enthalpy 0.272037 Eh
Thermal correction to Gibbs Free Energy 0.219202 Eh
Sum of electronic and zero-point Energies -499.414927 Eh
Sum of electronic and thermal Energies -499.402291 Eh
Sum of electronic and thermal Enthalpies -499.401347 Eh
Sum of electronic and thermal Free Energies -499.454182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9648 -1.0092 0.3341 1.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6762 -67.0996 -66.2391 0.9458 -9.0958 1.0127

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