GENERAL INFO

Title: 000015739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 3 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: -882.403134782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6176 -2.6028 -0.8431 2.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2706 -93.4277 -79.4885 1.3493 -0.5173 -0.1435

JOB |

Energies

Energy Value Units
SCF Done: -882.403123120 Eh
Zero-point correction 0.263468 Eh
Thermal correction to Energy 0.280864 Eh
Thermal correction to Enthalpy 0.281808 Eh
Thermal correction to Gibbs Free Energy 0.213887 Eh
Sum of electronic and zero-point Energies -882.139655 Eh
Sum of electronic and thermal Energies -882.122259 Eh
Sum of electronic and thermal Enthalpies -882.121315 Eh
Sum of electronic and thermal Free Energies -882.189236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6751 -2.6411 -0.6607 2.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2995 -91.9196 -79.5172 1.4321 -0.5782 1.0199

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