GENERAL INFO

Title: 000115436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93830
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: -697.787288600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8536 1.1361 -0.0142 2.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
32.6477 -78.4168 -77.7595 5.7825 7.8646 3.4227

JOB |

Energies

Energy Value Units
SCF Done: -697.787184957 Eh
Zero-point correction 0.445496 Eh
Thermal correction to Energy 0.466189 Eh
Thermal correction to Enthalpy 0.467133 Eh
Thermal correction to Gibbs Free Energy 0.396501 Eh
Sum of electronic and zero-point Energies -697.341689 Eh
Sum of electronic and thermal Energies -697.320996 Eh
Sum of electronic and thermal Enthalpies -697.320052 Eh
Sum of electronic and thermal Free Energies -697.390684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9670 -0.7269 0.7178 2.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
33.1418 -75.1627 -81.4903 -6.2182 2.9843 -0.1322

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