GENERAL INFO

Title: 000185418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111101
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: -649.906813534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4775 4.9485 -0.6387 5.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0073 -94.1301 -79.6469 -1.0545 2.4201 4.5176

JOB |

Energies

Energy Value Units
SCF Done: -649.906857540 Eh
Zero-point correction 0.263496 Eh
Thermal correction to Energy 0.279622 Eh
Thermal correction to Enthalpy 0.280566 Eh
Thermal correction to Gibbs Free Energy 0.217689 Eh
Sum of electronic and zero-point Energies -649.643361 Eh
Sum of electronic and thermal Energies -649.627236 Eh
Sum of electronic and thermal Enthalpies -649.626292 Eh
Sum of electronic and thermal Free Energies -649.689168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3122 -5.0677 0.0885 5.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0181 -95.4214 -78.7980 0.4787 -1.9954 2.3003

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