GENERAL INFO

Title: 000039357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 1
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: -499.744493101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1027 2.4452 2.9754 4.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5317 -62.0974 -70.3267 -12.5630 -9.4952 0.8734

JOB |

Energies

Energy Value Units
SCF Done: -499.744446229 Eh
Zero-point correction 0.256680 Eh
Thermal correction to Energy 0.270326 Eh
Thermal correction to Enthalpy 0.271271 Eh
Thermal correction to Gibbs Free Energy 0.214080 Eh
Sum of electronic and zero-point Energies -499.487766 Eh
Sum of electronic and thermal Energies -499.474120 Eh
Sum of electronic and thermal Enthalpies -499.473176 Eh
Sum of electronic and thermal Free Energies -499.530366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0833 2.6871 2.7738 4.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6750 -62.0655 -70.7443 -13.5089 -8.7339 -0.0544

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