GENERAL INFO

Title: 000261305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30N2O
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: -735.124298216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0679 -1.9551 0.4205 2.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9726 -112.1845 -106.3539 1.8973 0.0972 1.2076

JOB |

Energies

Energy Value Units
SCF Done: -735.124185491 Eh
Zero-point correction 0.419871 Eh
Thermal correction to Energy 0.441125 Eh
Thermal correction to Enthalpy 0.442070 Eh
Thermal correction to Gibbs Free Energy 0.367503 Eh
Sum of electronic and zero-point Energies -734.704314 Eh
Sum of electronic and thermal Energies -734.683060 Eh
Sum of electronic and thermal Enthalpies -734.682116 Eh
Sum of electronic and thermal Free Energies -734.756683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0428 -1.6827 0.2913 2.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8566 -111.6157 -106.2312 -3.2224 0.6920 0.6407

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