GENERAL INFO

Title: 000068738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -460.430614199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3829 0.3407 -0.5600 2.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7310 -54.4129 -61.8577 2.8033 -1.0406 -1.6299

JOB |

Energies

Energy Value Units
SCF Done: -460.430628125 Eh
Zero-point correction 0.231753 Eh
Thermal correction to Energy 0.242981 Eh
Thermal correction to Enthalpy 0.243926 Eh
Thermal correction to Gibbs Free Energy 0.196051 Eh
Sum of electronic and zero-point Energies -460.198875 Eh
Sum of electronic and thermal Energies -460.187647 Eh
Sum of electronic and thermal Enthalpies -460.186703 Eh
Sum of electronic and thermal Free Energies -460.234577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3525 0.5046 -0.5635 2.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4142 -54.6374 -62.0367 3.6404 -1.0336 -1.1276

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