GENERAL INFO

Title: 000046043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31513
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: -697.782200694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9192 -1.4376 -2.0805 8.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
75.5321 -77.2855 -83.4674 10.6464 5.0893 1.5645

JOB |

Energies

Energy Value Units
SCF Done: -697.782223319 Eh
Zero-point correction 0.445827 Eh
Thermal correction to Energy 0.467695 Eh
Thermal correction to Enthalpy 0.468639 Eh
Thermal correction to Gibbs Free Energy 0.393466 Eh
Sum of electronic and zero-point Energies -697.336396 Eh
Sum of electronic and thermal Energies -697.314528 Eh
Sum of electronic and thermal Enthalpies -697.313584 Eh
Sum of electronic and thermal Free Energies -697.388757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7199 -1.6249 1.3571 8.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
75.5017 -77.3699 -83.8708 -9.1813 4.7689 -0.2532

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