GENERAL INFO

Title: 000062009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -954.173348631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6211 5.5796 1.0461 7.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7562 -79.5595 -86.3569 -7.1894 -10.7450 -3.7403

JOB |

Energies

Energy Value Units
SCF Done: -954.173294704 Eh
Zero-point correction 0.216495 Eh
Thermal correction to Energy 0.232068 Eh
Thermal correction to Enthalpy 0.233012 Eh
Thermal correction to Gibbs Free Energy 0.171275 Eh
Sum of electronic and zero-point Energies -953.956800 Eh
Sum of electronic and thermal Energies -953.941227 Eh
Sum of electronic and thermal Enthalpies -953.940283 Eh
Sum of electronic and thermal Free Energies -954.002020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3442 5.6132 1.7883 7.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3433 -78.6705 -86.3878 -4.5570 -11.8474 -2.7819

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