GENERAL INFO

Title: 000165713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -840.721113575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1773 -1.9562 0.2186 5.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9532 -80.2744 -68.5446 -4.4206 3.8117 -4.2531

JOB |

Energies

Energy Value Units
SCF Done: -840.721065483 Eh
Zero-point correction 0.193712 Eh
Thermal correction to Energy 0.206355 Eh
Thermal correction to Enthalpy 0.207300 Eh
Thermal correction to Gibbs Free Energy 0.154571 Eh
Sum of electronic and zero-point Energies -840.527354 Eh
Sum of electronic and thermal Energies -840.514710 Eh
Sum of electronic and thermal Enthalpies -840.513766 Eh
Sum of electronic and thermal Free Energies -840.566495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0503 -2.1067 0.8539 5.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0247 -81.9896 -67.1836 -2.6947 4.8273 0.3467

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