GENERAL INFO

Title: 000205848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14NO5P
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: -1084.31544670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1332 -1.9049 0.1498 1.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9607 -83.4460 -111.2919 -5.4542 12.7459 -0.0924

JOB |

Energies

Energy Value Units
SCF Done: -1084.31543228 Eh
Zero-point correction 0.220090 Eh
Thermal correction to Energy 0.238446 Eh
Thermal correction to Enthalpy 0.239390 Eh
Thermal correction to Gibbs Free Energy 0.169188 Eh
Sum of electronic and zero-point Energies -1084.095343 Eh
Sum of electronic and thermal Energies -1084.076986 Eh
Sum of electronic and thermal Enthalpies -1084.076042 Eh
Sum of electronic and thermal Free Energies -1084.146245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4823 1.8516 0.0802 1.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5532 -87.9338 -108.1155 -4.0185 -15.2469 -4.8508

Report data Creative Commons License
This HTML file Creative Commons License