GENERAL INFO

Title: 000231287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O2
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: -573.700320747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9290 -0.8638 6.6392 6.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3843 -74.9611 -73.9817 -0.0774 -15.6312 -0.3563

JOB |

Energies

Energy Value Units
SCF Done: -573.700383643 Eh
Zero-point correction 0.238045 Eh
Thermal correction to Energy 0.252674 Eh
Thermal correction to Enthalpy 0.253618 Eh
Thermal correction to Gibbs Free Energy 0.195952 Eh
Sum of electronic and zero-point Energies -573.462339 Eh
Sum of electronic and thermal Energies -573.447710 Eh
Sum of electronic and thermal Enthalpies -573.446766 Eh
Sum of electronic and thermal Free Energies -573.504431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6024 0.2544 -6.7276 6.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2376 -74.6599 -75.9583 3.1995 -15.3468 -1.2248

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