GENERAL INFO

Title: 000088363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -650.960674759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3865 0.9083 -1.3166 1.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0803 -74.5062 -88.7114 3.9542 10.5697 -1.4859

JOB |

Energies

Energy Value Units
SCF Done: -650.960600737 Eh
Zero-point correction 0.275226 Eh
Thermal correction to Energy 0.289654 Eh
Thermal correction to Enthalpy 0.290598 Eh
Thermal correction to Gibbs Free Energy 0.232423 Eh
Sum of electronic and zero-point Energies -650.685375 Eh
Sum of electronic and thermal Energies -650.670947 Eh
Sum of electronic and thermal Enthalpies -650.670003 Eh
Sum of electronic and thermal Free Energies -650.728177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2917 -0.7105 -1.4548 1.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5927 -73.8649 -84.8169 0.6173 -8.7518 0.2096

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