GENERAL INFO

Title: 000255787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H28O4P2
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: -1456.27315342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0064 0.0000 0.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8657 -116.0034 -138.1021 -0.0050 -54.1078 -0.0233

JOB |

Energies

Energy Value Units
SCF Done: -1456.27315568 Eh
Zero-point correction 0.389387 Eh
Thermal correction to Energy 0.415781 Eh
Thermal correction to Enthalpy 0.416725 Eh
Thermal correction to Gibbs Free Energy 0.328475 Eh
Sum of electronic and zero-point Energies -1455.883769 Eh
Sum of electronic and thermal Energies -1455.857375 Eh
Sum of electronic and thermal Enthalpies -1455.856431 Eh
Sum of electronic and thermal Free Energies -1455.944681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0064 0.0000 0.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1608 -116.0032 -138.8068 0.0018 54.2514 -0.0005

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