GENERAL INFO

Title: 000034273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21358
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: -460.393519479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9537 -3.3535 1.8458 4.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3808 -64.0718 -62.1833 -10.0454 6.1939 1.7944

JOB |

Energies

Energy Value Units
SCF Done: -460.393496210 Eh
Zero-point correction 0.226559 Eh
Thermal correction to Energy 0.239525 Eh
Thermal correction to Enthalpy 0.240469 Eh
Thermal correction to Gibbs Free Energy 0.185452 Eh
Sum of electronic and zero-point Energies -460.166937 Eh
Sum of electronic and thermal Energies -460.153971 Eh
Sum of electronic and thermal Enthalpies -460.153027 Eh
Sum of electronic and thermal Free Energies -460.208044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0496 1.5922 3.3969 4.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6885 -62.0749 -64.1153 -4.7074 -10.4980 -1.7861

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