GENERAL INFO

Title: 000217060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24N2O
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: -617.445995591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4353 0.3985 -4.1846 4.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1308 -87.3080 -91.4966 2.7064 -2.7251 -2.3189

JOB |

Energies

Energy Value Units
SCF Done: -617.446010848 Eh
Zero-point correction 0.338669 Eh
Thermal correction to Energy 0.357223 Eh
Thermal correction to Enthalpy 0.358167 Eh
Thermal correction to Gibbs Free Energy 0.290698 Eh
Sum of electronic and zero-point Energies -617.107342 Eh
Sum of electronic and thermal Energies -617.088788 Eh
Sum of electronic and thermal Enthalpies -617.087844 Eh
Sum of electronic and thermal Free Energies -617.155313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4411 -0.3899 -4.1835 4.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3213 -87.1667 -91.7381 2.9418 2.5642 2.4679

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