GENERAL INFO

Title: 000289746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183143
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: -692.572445484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -1.1089 0.0002 1.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4289 -69.6712 -96.3766 0.0381 2.5845 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -692.572422197 Eh
Zero-point correction 0.345475 Eh
Thermal correction to Energy 0.364271 Eh
Thermal correction to Enthalpy 0.365215 Eh
Thermal correction to Gibbs Free Energy 0.295706 Eh
Sum of electronic and zero-point Energies -692.226947 Eh
Sum of electronic and thermal Energies -692.208152 Eh
Sum of electronic and thermal Enthalpies -692.207207 Eh
Sum of electronic and thermal Free Energies -692.276716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -1.1089 -0.0001 1.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4976 -69.8687 -96.3084 0.0040 2.4749 -0.0022

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