GENERAL INFO

Title: 000164795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104129
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: -535.598720322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0258 -0.9792 -1.7891 2.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0317 -63.0129 -72.0691 -0.0479 1.4935 -0.3595

JOB |

Energies

Energy Value Units
SCF Done: -535.598717716 Eh
Zero-point correction 0.232501 Eh
Thermal correction to Energy 0.246588 Eh
Thermal correction to Enthalpy 0.247533 Eh
Thermal correction to Gibbs Free Energy 0.189766 Eh
Sum of electronic and zero-point Energies -535.366217 Eh
Sum of electronic and thermal Energies -535.352129 Eh
Sum of electronic and thermal Enthalpies -535.351185 Eh
Sum of electronic and thermal Free Energies -535.408952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0242 -1.1770 -1.6658 2.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0604 -63.2638 -71.8128 0.3065 1.6721 -1.4279

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