GENERAL INFO

Title: 000088390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -841.908738013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5880 -0.2650 -4.7114 4.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8776 -71.2456 -83.0393 -3.9280 4.7013 1.5366

JOB |

Energies

Energy Value Units
SCF Done: -841.908665329 Eh
Zero-point correction 0.212135 Eh
Thermal correction to Energy 0.226788 Eh
Thermal correction to Enthalpy 0.227732 Eh
Thermal correction to Gibbs Free Energy 0.168195 Eh
Sum of electronic and zero-point Energies -841.696530 Eh
Sum of electronic and thermal Energies -841.681878 Eh
Sum of electronic and thermal Enthalpies -841.680933 Eh
Sum of electronic and thermal Free Energies -841.740471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7633 0.7376 4.6355 4.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2208 -72.3977 -83.3572 -0.4664 -4.1467 1.4215

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