GENERAL INFO

Title: 000077473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 N 3 O 10 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: -1948.58999228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0703 -0.0086 2.8458 2.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.4565 -257.7421 -180.4620 0.1010 0.1452 -0.0167

JOB |

Energies

Energy Value Units
SCF Done: -1948.58999691 Eh
Zero-point correction 0.286489 Eh
Thermal correction to Energy 0.315132 Eh
Thermal correction to Enthalpy 0.316076 Eh
Thermal correction to Gibbs Free Energy 0.218310 Eh
Sum of electronic and zero-point Energies -1948.303508 Eh
Sum of electronic and thermal Energies -1948.274865 Eh
Sum of electronic and thermal Enthalpies -1948.273921 Eh
Sum of electronic and thermal Free Energies -1948.371686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0572 0.0237 -2.8462 2.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.3812 -257.8189 -180.3630 0.3575 -0.3806 0.1505

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