GENERAL INFO

Title: 000149940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 1 O 6 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: -1385.31009764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5800 1.3306 2.6261 9.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5460 -115.3648 -130.8333 -5.9094 2.6500 1.9993

JOB |

Energies

Energy Value Units
SCF Done: -1385.31005990 Eh
Zero-point correction 0.216550 Eh
Thermal correction to Energy 0.236167 Eh
Thermal correction to Enthalpy 0.237112 Eh
Thermal correction to Gibbs Free Energy 0.164137 Eh
Sum of electronic and zero-point Energies -1385.093510 Eh
Sum of electronic and thermal Energies -1385.073892 Eh
Sum of electronic and thermal Enthalpies -1385.072948 Eh
Sum of electronic and thermal Free Energies -1385.145923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5464 2.0533 -2.2398 9.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9031 -115.7389 -130.8422 7.3629 4.3517 0.3463

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