GENERAL INFO

Title: 000170757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 29 N 5 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: -784.431167166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6981 1.5606 -1.1346 2.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1237 -113.8481 -102.4702 -14.1620 -15.8361 2.5122

JOB |

Energies

Energy Value Units
SCF Done: -784.431173780 Eh
Zero-point correction 0.411603 Eh
Thermal correction to Energy 0.434075 Eh
Thermal correction to Enthalpy 0.435019 Eh
Thermal correction to Gibbs Free Energy 0.355824 Eh
Sum of electronic and zero-point Energies -784.019570 Eh
Sum of electronic and thermal Energies -783.997099 Eh
Sum of electronic and thermal Enthalpies -783.996155 Eh
Sum of electronic and thermal Free Energies -784.075349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7080 1.6546 0.9853 2.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8730 -114.2159 -102.3869 12.7321 -16.9623 -1.3900

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