GENERAL INFO

Title: 000046347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -1261.22941821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3571 1.9637 -0.0537 3.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3993 -131.9914 -112.1500 10.4956 1.4079 -4.1870

JOB |

Energies

Energy Value Units
SCF Done: -1261.22932746 Eh
Zero-point correction 0.321852 Eh
Thermal correction to Energy 0.343890 Eh
Thermal correction to Enthalpy 0.344834 Eh
Thermal correction to Gibbs Free Energy 0.268043 Eh
Sum of electronic and zero-point Energies -1260.907475 Eh
Sum of electronic and thermal Energies -1260.885437 Eh
Sum of electronic and thermal Enthalpies -1260.884493 Eh
Sum of electronic and thermal Free Energies -1260.961285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3005 1.8648 0.8032 3.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7704 -128.9106 -113.3880 -12.1808 -2.1528 -6.1601

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