GENERAL INFO

Title: 000282860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18NO3P
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: -936.409296439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0154 -0.2612 -1.9124 3.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9678 -76.3339 -87.7312 4.1594 10.4258 -0.9580

JOB |

Energies

Energy Value Units
SCF Done: -936.409288151 Eh
Zero-point correction 0.256889 Eh
Thermal correction to Energy 0.274796 Eh
Thermal correction to Enthalpy 0.275740 Eh
Thermal correction to Gibbs Free Energy 0.206752 Eh
Sum of electronic and zero-point Energies -936.152399 Eh
Sum of electronic and thermal Energies -936.134492 Eh
Sum of electronic and thermal Enthalpies -936.133548 Eh
Sum of electronic and thermal Free Energies -936.202536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2022 0.7451 1.4186 3.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2870 -77.6975 -84.7017 -7.3294 -7.6131 -2.2194

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