GENERAL INFO

Title: 000081655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -996.769132600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8544 2.3169 -3.3507 4.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9919 -91.7823 -100.9427 -1.8304 1.0736 10.9515

JOB |

Energies

Energy Value Units
SCF Done: -996.769130803 Eh
Zero-point correction 0.295777 Eh
Thermal correction to Energy 0.315803 Eh
Thermal correction to Enthalpy 0.316747 Eh
Thermal correction to Gibbs Free Energy 0.242915 Eh
Sum of electronic and zero-point Energies -996.473354 Eh
Sum of electronic and thermal Energies -996.453328 Eh
Sum of electronic and thermal Enthalpies -996.452384 Eh
Sum of electronic and thermal Free Energies -996.526216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8316 -2.3171 -3.3562 4.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9648 -91.8059 -100.7917 -1.7307 -0.8929 -10.9330

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