GENERAL INFO

Title: 000046353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 1 O 8 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: -1540.44161740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0015 1.1963 0.4497 7.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6796 -140.3233 -152.3021 1.5150 -31.0297 8.5901

JOB |

Energies

Energy Value Units
SCF Done: -1540.44165566 Eh
Zero-point correction 0.310081 Eh
Thermal correction to Energy 0.337169 Eh
Thermal correction to Enthalpy 0.338114 Eh
Thermal correction to Gibbs Free Energy 0.247368 Eh
Sum of electronic and zero-point Energies -1540.131575 Eh
Sum of electronic and thermal Energies -1540.104486 Eh
Sum of electronic and thermal Enthalpies -1540.103542 Eh
Sum of electronic and thermal Free Energies -1540.194287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0258 -1.0478 -0.4452 7.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4580 -139.2729 -152.6687 0.5396 31.3369 6.9976

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