GENERAL INFO

Title: 000045740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 34 N 2 O 3
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: -887.295012405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8756 -1.6431 3.0900 6.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
81.6538 -87.9427 -101.7283 -17.8775 -8.7006 -2.7878

JOB |

Energies

Energy Value Units
SCF Done: -887.295011816 Eh
Zero-point correction 0.482456 Eh
Thermal correction to Energy 0.507728 Eh
Thermal correction to Enthalpy 0.508672 Eh
Thermal correction to Gibbs Free Energy 0.425975 Eh
Sum of electronic and zero-point Energies -886.812556 Eh
Sum of electronic and thermal Energies -886.787284 Eh
Sum of electronic and thermal Enthalpies -886.786339 Eh
Sum of electronic and thermal Free Energies -886.869036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4173 -1.9340 3.0185 6.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
81.3719 -88.1774 -101.6876 -15.6313 -10.3257 -2.6879

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