GENERAL INFO

Title: 000183666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 2 O 7 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: -1556.17857787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2651 1.0311 2.4549 5.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8004 -158.3849 -164.4198 2.8012 9.9804 19.3020

JOB |

Energies

Energy Value Units
SCF Done: -1556.17847848 Eh
Zero-point correction 0.285270 Eh
Thermal correction to Energy 0.309770 Eh
Thermal correction to Enthalpy 0.310715 Eh
Thermal correction to Gibbs Free Energy 0.227210 Eh
Sum of electronic and zero-point Energies -1555.893208 Eh
Sum of electronic and thermal Energies -1555.868708 Eh
Sum of electronic and thermal Enthalpies -1555.867764 Eh
Sum of electronic and thermal Free Energies -1555.951268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9049 -4.8940 0.7126 5.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3638 -124.0600 -160.9622 3.9280 17.3035 -1.2465

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