GENERAL INFO

Title: 000102330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 O 7 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: -1180.56635364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9993 0.2591 1.7092 1.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1932 -89.6129 -102.1722 -2.9891 1.3172 -2.2396

JOB |

Energies

Energy Value Units
SCF Done: -1180.56629401 Eh
Zero-point correction 0.234374 Eh
Thermal correction to Energy 0.255274 Eh
Thermal correction to Enthalpy 0.256218 Eh
Thermal correction to Gibbs Free Energy 0.182097 Eh
Sum of electronic and zero-point Energies -1180.331920 Eh
Sum of electronic and thermal Energies -1180.311020 Eh
Sum of electronic and thermal Enthalpies -1180.310076 Eh
Sum of electronic and thermal Free Energies -1180.384197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6816 0.0961 -1.8755 1.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5685 -89.7203 -102.8561 2.8902 2.2613 0.3898

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