GENERAL INFO

Title: 000045774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 32 N 2 O 1
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -697.794331515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2389 -0.1933 -1.1061 5.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
113.9813 -80.6713 -83.8427 3.1839 5.9954 1.1551

JOB |

Energies

Energy Value Units
SCF Done: -697.794300402 Eh
Zero-point correction 0.446062 Eh
Thermal correction to Energy 0.466891 Eh
Thermal correction to Enthalpy 0.467835 Eh
Thermal correction to Gibbs Free Energy 0.396129 Eh
Sum of electronic and zero-point Energies -697.348238 Eh
Sum of electronic and thermal Energies -697.327409 Eh
Sum of electronic and thermal Enthalpies -697.326465 Eh
Sum of electronic and thermal Free Energies -697.398172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0744 -0.5005 -0.9847 5.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
113.9750 -80.4296 -84.2633 1.0586 3.8440 0.2854

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