GENERAL INFO

Title: 000043872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -649.926481496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3196 2.6324 -3.3053 5.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8487 -100.8999 -78.2205 7.6340 5.7904 0.3765

JOB |

Energies

Energy Value Units
SCF Done: -649.926575318 Eh
Zero-point correction 0.263798 Eh
Thermal correction to Energy 0.279700 Eh
Thermal correction to Enthalpy 0.280644 Eh
Thermal correction to Gibbs Free Energy 0.219078 Eh
Sum of electronic and zero-point Energies -649.662778 Eh
Sum of electronic and thermal Energies -649.646875 Eh
Sum of electronic and thermal Enthalpies -649.645931 Eh
Sum of electronic and thermal Free Energies -649.707497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8890 -2.0204 3.1095 5.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5100 -101.4071 -77.3959 -6.6791 -4.7162 3.2698

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