GENERAL INFO

Title: 000200576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 3 O 1 P 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: -896.695128386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1767 0.6843 2.7829 2.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9446 -81.2021 -97.2220 0.2836 0.3681 -1.7967

JOB |

Energies

Energy Value Units
SCF Done: -896.695082701 Eh
Zero-point correction 0.282924 Eh
Thermal correction to Energy 0.300562 Eh
Thermal correction to Enthalpy 0.301507 Eh
Thermal correction to Gibbs Free Energy 0.234999 Eh
Sum of electronic and zero-point Energies -896.412158 Eh
Sum of electronic and thermal Energies -896.394520 Eh
Sum of electronic and thermal Enthalpies -896.393576 Eh
Sum of electronic and thermal Free Energies -896.460084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4913 -0.3462 -2.8075 2.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0828 -80.9762 -97.4525 0.3846 1.2109 -0.2891

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