GENERAL INFO

Title: 000264004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26N2O
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: -656.723178107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6219 4.4312 -0.6015 4.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9240 -121.0487 -90.1083 2.9871 0.2435 5.4850

JOB |

Energies

Energy Value Units
SCF Done: -656.723180444 Eh
Zero-point correction 0.367391 Eh
Thermal correction to Energy 0.386743 Eh
Thermal correction to Enthalpy 0.387687 Eh
Thermal correction to Gibbs Free Energy 0.317479 Eh
Sum of electronic and zero-point Energies -656.355790 Eh
Sum of electronic and thermal Energies -656.336438 Eh
Sum of electronic and thermal Enthalpies -656.335494 Eh
Sum of electronic and thermal Free Energies -656.405701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2193 -4.3451 0.1357 4.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1573 -119.9804 -89.3297 -6.4950 -0.5645 1.6568

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