GENERAL INFO

Title: 000000901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 1 O 8 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: -1270.62302862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4387 1.3147 -1.7917 2.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3284 -115.2589 -90.9885 7.2915 0.3818 0.9593

JOB |

Energies

Energy Value Units
SCF Done: -1270.62294759 Eh
Zero-point correction 0.205398 Eh
Thermal correction to Energy 0.223921 Eh
Thermal correction to Enthalpy 0.224865 Eh
Thermal correction to Gibbs Free Energy 0.157795 Eh
Sum of electronic and zero-point Energies -1270.417550 Eh
Sum of electronic and thermal Energies -1270.399027 Eh
Sum of electronic and thermal Enthalpies -1270.398082 Eh
Sum of electronic and thermal Free Energies -1270.465153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3690 -0.9889 -2.0047 2.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6856 -114.7329 -92.4260 8.2816 -0.7040 -4.6863

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