GENERAL INFO

Title: 000221554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21O4P
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: -1034.81918806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2554 -1.0299 2.2982 2.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3145 -96.2403 -113.0632 -2.4082 2.6995 -1.8132

JOB |

Energies

Energy Value Units
SCF Done: -1034.81908206 Eh
Zero-point correction 0.300006 Eh
Thermal correction to Energy 0.320108 Eh
Thermal correction to Enthalpy 0.321052 Eh
Thermal correction to Gibbs Free Energy 0.247710 Eh
Sum of electronic and zero-point Energies -1034.519076 Eh
Sum of electronic and thermal Energies -1034.498974 Eh
Sum of electronic and thermal Enthalpies -1034.498030 Eh
Sum of electronic and thermal Free Energies -1034.571372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7835 0.6397 -2.3205 2.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0186 -94.3712 -110.8075 4.2469 -4.2696 -5.7171

Report data Creative Commons License
This HTML file Creative Commons License