GENERAL INFO

Title: 000130469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -1062.58377618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0680 1.4168 -1.3437 8.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1628 -80.9721 -96.8682 -9.9048 6.2853 1.2043

JOB |

Energies

Energy Value Units
SCF Done: -1062.58378882 Eh
Zero-point correction 0.136116 Eh
Thermal correction to Energy 0.150298 Eh
Thermal correction to Enthalpy 0.151242 Eh
Thermal correction to Gibbs Free Energy 0.092741 Eh
Sum of electronic and zero-point Energies -1062.447672 Eh
Sum of electronic and thermal Energies -1062.433491 Eh
Sum of electronic and thermal Enthalpies -1062.432547 Eh
Sum of electronic and thermal Free Energies -1062.491048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0502 -0.8741 1.8262 8.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3003 -83.8824 -94.3888 5.8266 -9.3288 -5.4372

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