GENERAL INFO

Title: 000092526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 N 2 O 2
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: -810.355390623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3719 2.7583 0.9726 2.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9764 -115.2867 -114.8983 -8.8281 10.7352 1.5665

JOB |

Energies

Energy Value Units
SCF Done: -810.355336434 Eh
Zero-point correction 0.428255 Eh
Thermal correction to Energy 0.452246 Eh
Thermal correction to Enthalpy 0.453190 Eh
Thermal correction to Gibbs Free Energy 0.368475 Eh
Sum of electronic and zero-point Energies -809.927082 Eh
Sum of electronic and thermal Energies -809.903091 Eh
Sum of electronic and thermal Enthalpies -809.902147 Eh
Sum of electronic and thermal Free Energies -809.986861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3746 -1.8205 2.2885 2.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0355 -113.9272 -115.7261 -7.2874 -11.9088 -1.2636

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