GENERAL INFO

Title: 000116092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -691.416678300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5069 2.2345 0.4487 2.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8933 -94.6840 -93.6868 6.7563 3.3926 -1.1207

JOB |

Energies

Energy Value Units
SCF Done: -691.416762915 Eh
Zero-point correction 0.324395 Eh
Thermal correction to Energy 0.341604 Eh
Thermal correction to Enthalpy 0.342548 Eh
Thermal correction to Gibbs Free Energy 0.277528 Eh
Sum of electronic and zero-point Energies -691.092368 Eh
Sum of electronic and thermal Energies -691.075159 Eh
Sum of electronic and thermal Enthalpies -691.074215 Eh
Sum of electronic and thermal Free Energies -691.139235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5528 -2.2340 0.2533 2.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2731 -94.9832 -93.1212 -7.6934 -1.2393 -0.5528

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