GENERAL INFO

Title: 000000618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 9 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: -1254.73934321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7488 -1.5104 -0.6221 1.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4335 -100.7666 -100.5790 -13.1580 -6.4699 1.2492

JOB |

Energies

Energy Value Units
SCF Done: -1254.73929260 Eh
Zero-point correction 0.232877 Eh
Thermal correction to Energy 0.252828 Eh
Thermal correction to Enthalpy 0.253772 Eh
Thermal correction to Gibbs Free Energy 0.182130 Eh
Sum of electronic and zero-point Energies -1254.506416 Eh
Sum of electronic and thermal Energies -1254.486465 Eh
Sum of electronic and thermal Enthalpies -1254.485520 Eh
Sum of electronic and thermal Free Energies -1254.557162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7043 -1.6298 -0.2755 1.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3361 -101.0016 -101.4255 -14.2619 -3.3681 0.4938

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