GENERAL INFO

Title: 000121830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 2 O 2
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: -535.549809484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1328 -3.8008 -3.4631 14.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1734 -67.3524 -65.6850 17.5166 6.5570 -5.2292

JOB |

Energies

Energy Value Units
SCF Done: -535.549822826 Eh
Zero-point correction 0.234129 Eh
Thermal correction to Energy 0.246907 Eh
Thermal correction to Enthalpy 0.247852 Eh
Thermal correction to Gibbs Free Energy 0.195875 Eh
Sum of electronic and zero-point Energies -535.315694 Eh
Sum of electronic and thermal Energies -535.302915 Eh
Sum of electronic and thermal Enthalpies -535.301971 Eh
Sum of electronic and thermal Free Energies -535.353948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4958 3.9758 -0.9843 14.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9757 -67.9477 -62.5558 18.6070 1.8302 1.6613

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