GENERAL INFO

Title: 000160913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 2 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: -1327.05201340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4966 3.6946 1.1601 6.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9218 -112.1854 -107.6772 5.9000 0.8034 9.6642

JOB |

Energies

Energy Value Units
SCF Done: -1327.05189001 Eh
Zero-point correction 0.247836 Eh
Thermal correction to Energy 0.267508 Eh
Thermal correction to Enthalpy 0.268452 Eh
Thermal correction to Gibbs Free Energy 0.199845 Eh
Sum of electronic and zero-point Energies -1326.804054 Eh
Sum of electronic and thermal Energies -1326.784382 Eh
Sum of electronic and thermal Enthalpies -1326.783438 Eh
Sum of electronic and thermal Free Energies -1326.852045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1877 2.5874 -3.4047 6.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1172 -123.9727 -105.9333 9.4093 -0.7843 10.9820

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