GENERAL INFO

Title: 000201023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -695.961546786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4299 0.8994 -3.9457 4.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8044 -99.8930 -108.7068 -0.4230 -2.4785 3.9680

JOB |

Energies

Energy Value Units
SCF Done: -695.961614549 Eh
Zero-point correction 0.395529 Eh
Thermal correction to Energy 0.416499 Eh
Thermal correction to Enthalpy 0.417443 Eh
Thermal correction to Gibbs Free Energy 0.343847 Eh
Sum of electronic and zero-point Energies -695.566086 Eh
Sum of electronic and thermal Energies -695.545115 Eh
Sum of electronic and thermal Enthalpies -695.544171 Eh
Sum of electronic and thermal Free Energies -695.617767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4037 1.0271 -3.9173 4.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7283 -100.2662 -108.7873 -0.4029 -2.6666 4.3312

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