GENERAL INFO

Title: 000161703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 N 5
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: -668.847770972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5975 -0.3143 2.3129 2.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6770 -89.5464 -96.4822 -13.6705 0.8133 1.6290

JOB |

Energies

Energy Value Units
SCF Done: -668.847780434 Eh
Zero-point correction 0.359963 Eh
Thermal correction to Energy 0.378306 Eh
Thermal correction to Enthalpy 0.379250 Eh
Thermal correction to Gibbs Free Energy 0.312133 Eh
Sum of electronic and zero-point Energies -668.487818 Eh
Sum of electronic and thermal Energies -668.469475 Eh
Sum of electronic and thermal Enthalpies -668.468531 Eh
Sum of electronic and thermal Free Energies -668.535648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5862 0.2405 2.3246 2.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7265 -89.3684 -96.6718 -13.6199 -1.2370 -1.2649

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