GENERAL INFO

Title: 000271305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24N2O2
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: -692.526581615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7130 -2.2336 -0.6639 2.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6266 -97.7736 -90.8301 -1.1525 0.2831 0.3741

JOB |

Energies

Energy Value Units
SCF Done: -692.526509168 Eh
Zero-point correction 0.344789 Eh
Thermal correction to Energy 0.362504 Eh
Thermal correction to Enthalpy 0.363448 Eh
Thermal correction to Gibbs Free Energy 0.300540 Eh
Sum of electronic and zero-point Energies -692.181720 Eh
Sum of electronic and thermal Energies -692.164005 Eh
Sum of electronic and thermal Enthalpies -692.163061 Eh
Sum of electronic and thermal Free Energies -692.225969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2108 -1.9765 -1.4102 2.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4944 -92.6980 -96.0821 0.1090 0.3019 -3.5094

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