GENERAL INFO

Title: 000025200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -1539.98787219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9519 -0.2232 -1.1531 7.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5788 -135.4325 -145.9773 0.4344 4.9607 1.7176

JOB |

Energies

Energy Value Units
SCF Done: -1539.98789092 Eh
Zero-point correction 0.284165 Eh
Thermal correction to Energy 0.307432 Eh
Thermal correction to Enthalpy 0.308376 Eh
Thermal correction to Gibbs Free Energy 0.224982 Eh
Sum of electronic and zero-point Energies -1539.703726 Eh
Sum of electronic and thermal Energies -1539.680459 Eh
Sum of electronic and thermal Enthalpies -1539.679515 Eh
Sum of electronic and thermal Free Energies -1539.762909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9417 -0.4992 -1.1305 7.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2207 -135.4902 -146.0250 2.8135 4.8534 1.2913

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