GENERAL INFO

Title: 000060239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -1074.09441736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9437 1.8984 2.7288 3.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4812 -104.7331 -108.1993 -7.5625 -7.2271 -3.1365

JOB |

Energies

Energy Value Units
SCF Done: -1074.09425728 Eh
Zero-point correction 0.328942 Eh
Thermal correction to Energy 0.348819 Eh
Thermal correction to Enthalpy 0.349763 Eh
Thermal correction to Gibbs Free Energy 0.280054 Eh
Sum of electronic and zero-point Energies -1073.765315 Eh
Sum of electronic and thermal Energies -1073.745438 Eh
Sum of electronic and thermal Enthalpies -1073.744494 Eh
Sum of electronic and thermal Free Energies -1073.814204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7781 2.3136 2.5121 3.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8794 -107.5060 -107.1365 -8.1743 -6.1886 -3.9478

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