GENERAL INFO

Title: 000176979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 1 O 5 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: -1273.37440921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3362 -1.0877 -2.8655 7.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9586 -103.2967 -120.6182 -5.7947 -1.8174 -3.3543

JOB |

Energies

Energy Value Units
SCF Done: -1273.37442441 Eh
Zero-point correction 0.229401 Eh
Thermal correction to Energy 0.248593 Eh
Thermal correction to Enthalpy 0.249537 Eh
Thermal correction to Gibbs Free Energy 0.178015 Eh
Sum of electronic and zero-point Energies -1273.145023 Eh
Sum of electronic and thermal Energies -1273.125832 Eh
Sum of electronic and thermal Enthalpies -1273.124888 Eh
Sum of electronic and thermal Free Energies -1273.196409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5518 0.0513 -2.4898 7.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9383 -107.3973 -120.1089 -15.8026 -2.3221 -4.7120

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