GENERAL INFO

Title: 000086798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 1 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: -1012.82325559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8379 -0.7411 -0.0414 1.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4760 -86.8097 -94.7416 3.9314 -5.1836 -1.1603

JOB |

Energies

Energy Value Units
SCF Done: -1012.82323292 Eh
Zero-point correction 0.282618 Eh
Thermal correction to Energy 0.302067 Eh
Thermal correction to Enthalpy 0.303011 Eh
Thermal correction to Gibbs Free Energy 0.234116 Eh
Sum of electronic and zero-point Energies -1012.540614 Eh
Sum of electronic and thermal Energies -1012.521166 Eh
Sum of electronic and thermal Enthalpies -1012.520222 Eh
Sum of electronic and thermal Free Energies -1012.589117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8392 -0.7092 0.2142 1.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7610 -88.7379 -93.1483 1.9196 -6.4779 -3.5622

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