GENERAL INFO

Title: 000146889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -577.370450000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6321 -3.5568 -1.6368 3.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5615 -54.9498 -77.7760 -4.8707 0.9342 4.9117

JOB |

Energies

Energy Value Units
SCF Done: -577.370448764 Eh
Zero-point correction 0.301278 Eh
Thermal correction to Energy 0.318650 Eh
Thermal correction to Enthalpy 0.319594 Eh
Thermal correction to Gibbs Free Energy 0.255249 Eh
Sum of electronic and zero-point Energies -577.069171 Eh
Sum of electronic and thermal Energies -577.051799 Eh
Sum of electronic and thermal Enthalpies -577.050855 Eh
Sum of electronic and thermal Free Energies -577.115200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.9486 -1.3708 4.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5490 -54.9389 -78.4373 -0.0204 0.0173 3.1816

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