GENERAL INFO

Title: 000004392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1481.41897694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2682 -8.2822 -1.0111 8.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9116 -131.2013 -151.6216 -30.2873 -20.0779 -13.8769

JOB |

Energies

Energy Value Units
SCF Done: -1481.41905568 Eh
Zero-point correction 0.299106 Eh
Thermal correction to Energy 0.321979 Eh
Thermal correction to Enthalpy 0.322924 Eh
Thermal correction to Gibbs Free Energy 0.245430 Eh
Sum of electronic and zero-point Energies -1481.119949 Eh
Sum of electronic and thermal Energies -1481.097076 Eh
Sum of electronic and thermal Enthalpies -1481.096132 Eh
Sum of electronic and thermal Free Energies -1481.173626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5109 8.4170 0.3474 8.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0712 -138.2693 -146.9141 31.1661 16.3866 -14.6234

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