GENERAL INFO

Title: 000158257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 2 O 4 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: -1066.92898413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8845 1.0871 -0.8627 1.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6583 -108.7867 -93.3837 0.1322 -1.0592 10.6415

JOB |

Energies

Energy Value Units
SCF Done: -1066.92886746 Eh
Zero-point correction 0.277583 Eh
Thermal correction to Energy 0.297842 Eh
Thermal correction to Enthalpy 0.298786 Eh
Thermal correction to Gibbs Free Energy 0.225739 Eh
Sum of electronic and zero-point Energies -1066.651284 Eh
Sum of electronic and thermal Energies -1066.631026 Eh
Sum of electronic and thermal Enthalpies -1066.630081 Eh
Sum of electronic and thermal Free Energies -1066.703129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8008 -0.6458 1.2844 1.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5411 -99.6252 -102.6101 1.2670 1.2667 12.8534

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