GENERAL INFO

Title: 000189854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 2 O 12 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: -1779.87341695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2475 -0.4983 -2.6052 3.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2238 -169.6614 -177.9146 -12.9053 2.2472 -18.0442

JOB |

Energies

Energy Value Units
SCF Done: -1779.87341066 Eh
Zero-point correction 0.286743 Eh
Thermal correction to Energy 0.312245 Eh
Thermal correction to Enthalpy 0.313189 Eh
Thermal correction to Gibbs Free Energy 0.231127 Eh
Sum of electronic and zero-point Energies -1779.586668 Eh
Sum of electronic and thermal Energies -1779.561166 Eh
Sum of electronic and thermal Enthalpies -1779.560222 Eh
Sum of electronic and thermal Free Energies -1779.642283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2100 -0.4439 2.6462 3.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6320 -180.5922 -173.6811 -5.5401 -12.0059 -12.3511

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