GENERAL INFO

Title: 000198417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 O 4 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: -955.113099025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7746 0.9811 -0.4951 8.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7341 -86.7295 -86.7164 2.2331 -0.7396 -0.0859

JOB |

Energies

Energy Value Units
SCF Done: -955.113091945 Eh
Zero-point correction 0.228037 Eh
Thermal correction to Energy 0.241674 Eh
Thermal correction to Enthalpy 0.242619 Eh
Thermal correction to Gibbs Free Energy 0.189066 Eh
Sum of electronic and zero-point Energies -954.885055 Eh
Sum of electronic and thermal Energies -954.871417 Eh
Sum of electronic and thermal Enthalpies -954.870473 Eh
Sum of electronic and thermal Free Energies -954.924026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7785 0.8790 -0.6047 8.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7978 -86.6392 -86.7523 1.7360 -0.9615 -0.0707

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