GENERAL INFO

Title: 000116288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -884.891056962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 -2.5501 -4.9598 5.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
49.5109 -92.2933 -100.4525 0.1601 0.0811 -4.6044

JOB |

Energies

Energy Value Units
SCF Done: -884.891001290 Eh
Zero-point correction 0.442386 Eh
Thermal correction to Energy 0.463160 Eh
Thermal correction to Enthalpy 0.464105 Eh
Thermal correction to Gibbs Free Energy 0.391099 Eh
Sum of electronic and zero-point Energies -884.448616 Eh
Sum of electronic and thermal Energies -884.427841 Eh
Sum of electronic and thermal Enthalpies -884.426897 Eh
Sum of electronic and thermal Free Energies -884.499902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -3.2803 4.2414 5.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
49.5144 -94.2869 -98.7045 0.0600 0.1041 5.8726

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