GENERAL INFO

Title: 000295982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186597
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: -499.700368607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7997 0.2106 -0.9454 5.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2504 -64.3565 -68.4018 -0.3684 -3.2142 1.7264

JOB |

Energies

Energy Value Units
SCF Done: -499.700406196 Eh
Zero-point correction 0.257097 Eh
Thermal correction to Energy 0.270755 Eh
Thermal correction to Enthalpy 0.271699 Eh
Thermal correction to Gibbs Free Energy 0.215638 Eh
Sum of electronic and zero-point Energies -499.443309 Eh
Sum of electronic and thermal Energies -499.429651 Eh
Sum of electronic and thermal Enthalpies -499.428707 Eh
Sum of electronic and thermal Free Energies -499.484768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8541 0.2677 0.4794 5.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2111 -64.1279 -68.2059 -0.4086 -0.9904 -1.4704

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