GENERAL INFO

Title: 000088322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -692.528343473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6026 -3.5531 0.1253 3.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9378 -102.9564 -87.9469 -9.5569 -14.0862 -0.3084

JOB |

Energies

Energy Value Units
SCF Done: -692.528274578 Eh
Zero-point correction 0.345880 Eh
Thermal correction to Energy 0.363816 Eh
Thermal correction to Enthalpy 0.364760 Eh
Thermal correction to Gibbs Free Energy 0.297889 Eh
Sum of electronic and zero-point Energies -692.182395 Eh
Sum of electronic and thermal Energies -692.164459 Eh
Sum of electronic and thermal Enthalpies -692.163515 Eh
Sum of electronic and thermal Free Energies -692.230386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6135 -3.5081 -0.5447 3.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2260 -102.5732 -87.8930 11.1643 -12.8983 -1.4724

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