GENERAL INFO

Title: 000062440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 3
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: -648.698903979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3719 -1.4112 1.4873 3.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5200 -77.8602 -76.8691 7.2382 -3.2087 1.1893

JOB |

Energies

Energy Value Units
SCF Done: -648.698874359 Eh
Zero-point correction 0.243905 Eh
Thermal correction to Energy 0.257769 Eh
Thermal correction to Enthalpy 0.258714 Eh
Thermal correction to Gibbs Free Energy 0.201301 Eh
Sum of electronic and zero-point Energies -648.454969 Eh
Sum of electronic and thermal Energies -648.441105 Eh
Sum of electronic and thermal Enthalpies -648.440161 Eh
Sum of electronic and thermal Free Energies -648.497573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3783 2.0070 -0.3805 3.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5000 -78.6523 -76.0359 -7.6890 -1.8639 -0.2421

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