GENERAL INFO

Title: 000000212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1520.68676998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6423 -5.2735 1.6153 6.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3838 -137.2617 -160.7215 -22.7008 9.5127 10.3154

JOB |

Energies

Energy Value Units
SCF Done: -1520.68671144 Eh
Zero-point correction 0.325121 Eh
Thermal correction to Energy 0.349046 Eh
Thermal correction to Enthalpy 0.349990 Eh
Thermal correction to Gibbs Free Energy 0.272457 Eh
Sum of electronic and zero-point Energies -1520.361591 Eh
Sum of electronic and thermal Energies -1520.337666 Eh
Sum of electronic and thermal Enthalpies -1520.336721 Eh
Sum of electronic and thermal Free Energies -1520.414254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5699 5.5516 -0.3458 6.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3941 -143.6271 -155.1499 23.5443 -4.8596 13.6808

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