GENERAL INFO

Title: 000021883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 O 6 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: -1183.92692801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0116 1.2299 -1.8733 3.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5026 -112.7280 -103.7124 -7.8382 6.7689 9.9403

JOB |

Energies

Energy Value Units
SCF Done: -1183.92689387 Eh
Zero-point correction 0.285336 Eh
Thermal correction to Energy 0.307853 Eh
Thermal correction to Enthalpy 0.308797 Eh
Thermal correction to Gibbs Free Energy 0.228385 Eh
Sum of electronic and zero-point Energies -1183.641558 Eh
Sum of electronic and thermal Energies -1183.619041 Eh
Sum of electronic and thermal Enthalpies -1183.618097 Eh
Sum of electronic and thermal Free Energies -1183.698509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0992 0.0342 2.1182 3.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4488 -97.6773 -117.8170 2.7000 -10.6782 1.5013

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