GENERAL INFO

Title: 000082004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 O 3 P 2
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: -1224.16645405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.7382 0.0005 3.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2346 -97.2768 -100.5611 -0.0012 -11.1915 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1224.16643594 Eh
Zero-point correction 0.274425 Eh
Thermal correction to Energy 0.293855 Eh
Thermal correction to Enthalpy 0.294799 Eh
Thermal correction to Gibbs Free Energy 0.225738 Eh
Sum of electronic and zero-point Energies -1223.892011 Eh
Sum of electronic and thermal Energies -1223.872581 Eh
Sum of electronic and thermal Enthalpies -1223.871637 Eh
Sum of electronic and thermal Free Energies -1223.940698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7380 -0.0001 3.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8257 -97.4323 -99.9713 0.0001 11.6257 -0.0001

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