GENERAL INFO

Title: 000081535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 6 P 2
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: -1407.93325118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 2.1949 0.0008 2.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6482 -86.1608 -112.2377 -0.0017 -2.6077 0.0261

JOB |

Energies

Energy Value Units
SCF Done: -1407.93321867 Eh
Zero-point correction 0.217761 Eh
Thermal correction to Energy 0.235606 Eh
Thermal correction to Enthalpy 0.236551 Eh
Thermal correction to Gibbs Free Energy 0.170705 Eh
Sum of electronic and zero-point Energies -1407.715458 Eh
Sum of electronic and thermal Energies -1407.697612 Eh
Sum of electronic and thermal Enthalpies -1407.696668 Eh
Sum of electronic and thermal Free Energies -1407.762514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 2.1948 0.0019 2.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0685 -85.6857 -112.8212 0.0111 -1.2052 -0.0008

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