GENERAL INFO

Title: 000069942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1034.83278163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7900 0.2010 -2.8651 2.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5304 -101.5345 -104.3640 -5.0988 -1.5279 -6.7105

JOB |

Energies

Energy Value Units
SCF Done: -1034.83266796 Eh
Zero-point correction 0.299483 Eh
Thermal correction to Energy 0.319244 Eh
Thermal correction to Enthalpy 0.320188 Eh
Thermal correction to Gibbs Free Energy 0.249327 Eh
Sum of electronic and zero-point Energies -1034.533185 Eh
Sum of electronic and thermal Energies -1034.513424 Eh
Sum of electronic and thermal Enthalpies -1034.512480 Eh
Sum of electronic and thermal Free Energies -1034.583341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7832 -0.9081 -2.7269 2.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3748 -97.9801 -109.0106 -5.7566 3.6389 3.7692

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