GENERAL INFO

Title: 000107155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 O 5 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: -1070.73678193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4782 -0.1439 -4.7316 5.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5314 -91.5351 -98.2696 8.5076 3.6048 1.4141

JOB |

Energies

Energy Value Units
SCF Done: -1070.73677043 Eh
Zero-point correction 0.276421 Eh
Thermal correction to Energy 0.296137 Eh
Thermal correction to Enthalpy 0.297082 Eh
Thermal correction to Gibbs Free Energy 0.225511 Eh
Sum of electronic and zero-point Energies -1070.460350 Eh
Sum of electronic and thermal Energies -1070.440633 Eh
Sum of electronic and thermal Enthalpies -1070.439689 Eh
Sum of electronic and thermal Free Energies -1070.511259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0903 2.6871 2.1443 5.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4675 -99.9390 -88.4005 -4.3300 4.8270 -1.1094

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