GENERAL INFO

Title: 000001158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 O 12 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: -2044.32658001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5915 2.4056 0.9789 8.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4121 -162.5556 -158.4200 -4.4222 -9.0675 -4.1255

JOB |

Energies

Energy Value Units
SCF Done: -2044.32658328 Eh
Zero-point correction 0.262108 Eh
Thermal correction to Energy 0.289556 Eh
Thermal correction to Enthalpy 0.290500 Eh
Thermal correction to Gibbs Free Energy 0.200016 Eh
Sum of electronic and zero-point Energies -2044.064476 Eh
Sum of electronic and thermal Energies -2044.037027 Eh
Sum of electronic and thermal Enthalpies -2044.036083 Eh
Sum of electronic and thermal Free Energies -2044.126567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5049 2.6864 -0.9994 8.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0000 -164.4111 -156.0551 -7.3737 -3.5369 1.3809

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