GENERAL INFO

Title: 000046084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31499
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: -697.787446636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9729 -1.9341 1.6501 3.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
43.7955 -76.6748 -84.3369 -0.3315 1.8989 -0.5643

JOB |

Energies

Energy Value Units
SCF Done: -697.787449199 Eh
Zero-point correction 0.445753 Eh
Thermal correction to Energy 0.466413 Eh
Thermal correction to Enthalpy 0.467357 Eh
Thermal correction to Gibbs Free Energy 0.396717 Eh
Sum of electronic and zero-point Energies -697.341696 Eh
Sum of electronic and thermal Energies -697.321036 Eh
Sum of electronic and thermal Enthalpies -697.320092 Eh
Sum of electronic and thermal Free Energies -697.390733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5737 -1.9312 1.1996 2.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
43.6107 -76.6728 -84.4368 -1.0342 -2.3776 0.0213

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