GENERAL INFO

Title: 000005207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 29 N 7 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: -931.929863096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3276 -0.0713 5.1123 6.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0790 -124.1119 -125.9869 -0.6128 -6.1896 4.3417

JOB |

Energies

Energy Value Units
SCF Done: -931.929886339 Eh
Zero-point correction 0.429656 Eh
Thermal correction to Energy 0.454686 Eh
Thermal correction to Enthalpy 0.455630 Eh
Thermal correction to Gibbs Free Energy 0.372760 Eh
Sum of electronic and zero-point Energies -931.500230 Eh
Sum of electronic and thermal Energies -931.475201 Eh
Sum of electronic and thermal Enthalpies -931.474257 Eh
Sum of electronic and thermal Free Energies -931.557126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1570 -1.5902 -3.9681 6.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6209 -121.8030 -122.7179 -6.4439 13.5025 1.1029

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