GENERAL INFO

Title: 000257053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2O
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: -655.531572164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2536 0.8579 1.0872 5.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2860 -89.4602 -91.0730 1.3840 3.7006 -3.5711

JOB |

Energies

Energy Value Units
SCF Done: -655.531698002 Eh
Zero-point correction 0.348651 Eh
Thermal correction to Energy 0.365877 Eh
Thermal correction to Enthalpy 0.366821 Eh
Thermal correction to Gibbs Free Energy 0.305173 Eh
Sum of electronic and zero-point Energies -655.183047 Eh
Sum of electronic and thermal Energies -655.165821 Eh
Sum of electronic and thermal Enthalpies -655.164877 Eh
Sum of electronic and thermal Free Energies -655.226525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0290 1.7187 1.1281 5.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6059 -95.0968 -91.1014 -11.7483 -5.2995 1.1887

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