GENERAL INFO

Title: 000149939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 1 O 4 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: -1273.13159991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3627 1.5334 -2.6686 7.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0630 -111.8594 -122.7409 -6.0567 -1.9944 0.2707

JOB |

Energies

Energy Value Units
SCF Done: -1273.13157470 Eh
Zero-point correction 0.213637 Eh
Thermal correction to Energy 0.232438 Eh
Thermal correction to Enthalpy 0.233383 Eh
Thermal correction to Gibbs Free Energy 0.162695 Eh
Sum of electronic and zero-point Energies -1272.917938 Eh
Sum of electronic and thermal Energies -1272.899136 Eh
Sum of electronic and thermal Enthalpies -1272.898192 Eh
Sum of electronic and thermal Free Energies -1272.968879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3099 2.3546 -2.1661 7.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3173 -113.1902 -122.1253 -8.3101 -3.9236 1.8023

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