GENERAL INFO

Title: 000000894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 1 O 9 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: -1538.39948226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3425 3.4764 -1.1441 7.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5742 -143.4428 -139.2476 12.1750 -14.2202 11.8899

JOB |

Energies

Energy Value Units
SCF Done: -1538.39945438 Eh
Zero-point correction 0.285309 Eh
Thermal correction to Energy 0.308572 Eh
Thermal correction to Enthalpy 0.309517 Eh
Thermal correction to Gibbs Free Energy 0.230773 Eh
Sum of electronic and zero-point Energies -1538.114145 Eh
Sum of electronic and thermal Energies -1538.090882 Eh
Sum of electronic and thermal Enthalpies -1538.089938 Eh
Sum of electronic and thermal Free Energies -1538.168681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4709 3.4276 -0.0036 7.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1377 -145.3251 -133.7619 -13.5468 -11.1738 -9.2339

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