GENERAL INFO

Title: 000000652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -614.110000857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3611 1.8782 2.4046 3.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0619 -83.0737 -83.5773 2.5246 1.8670 -3.5012

JOB |

Energies

Energy Value Units
SCF Done: -614.109961279 Eh
Zero-point correction 0.287936 Eh
Thermal correction to Energy 0.304753 Eh
Thermal correction to Enthalpy 0.305697 Eh
Thermal correction to Gibbs Free Energy 0.240360 Eh
Sum of electronic and zero-point Energies -613.822025 Eh
Sum of electronic and thermal Energies -613.805208 Eh
Sum of electronic and thermal Enthalpies -613.804264 Eh
Sum of electronic and thermal Free Energies -613.869601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3909 1.6696 -2.5377 3.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9696 -82.5016 -84.1943 -2.3461 1.9221 3.4098

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