GENERAL INFO

Title: 000285208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26N2O2
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: -731.744315279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0250 0.4270 -1.2041 1.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6814 -99.5040 -100.3884 2.1703 -14.6179 -0.9830

JOB |

Energies

Energy Value Units
SCF Done: -731.744333227 Eh
Zero-point correction 0.370909 Eh
Thermal correction to Energy 0.391661 Eh
Thermal correction to Enthalpy 0.392605 Eh
Thermal correction to Gibbs Free Energy 0.316985 Eh
Sum of electronic and zero-point Energies -731.373424 Eh
Sum of electronic and thermal Energies -731.352672 Eh
Sum of electronic and thermal Enthalpies -731.351728 Eh
Sum of electronic and thermal Free Energies -731.427348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0295 -1.1102 0.6323 1.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1121 -99.4349 -100.0538 -11.0890 10.2166 0.0050

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