GENERAL INFO

Title: 000067176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 7 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: -1523.47576011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7706 0.4521 1.0394 1.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6794 -114.6591 -113.8605 -3.1106 -3.6127 -5.2669

JOB |

Energies

Energy Value Units
SCF Done: -1523.47582711 Eh
Zero-point correction 0.266130 Eh
Thermal correction to Energy 0.290111 Eh
Thermal correction to Enthalpy 0.291056 Eh
Thermal correction to Gibbs Free Energy 0.209123 Eh
Sum of electronic and zero-point Energies -1523.209697 Eh
Sum of electronic and thermal Energies -1523.185716 Eh
Sum of electronic and thermal Enthalpies -1523.184772 Eh
Sum of electronic and thermal Free Energies -1523.266705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8761 0.1990 1.0347 1.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9404 -109.6645 -119.0142 0.0464 2.0697 2.7181

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