GENERAL INFO

Title: 000132172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 1 O 6 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: -1159.53822992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6052 -0.9843 1.9956 4.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1420 -107.1338 -103.2557 16.6881 -9.0705 -0.4858

JOB |

Energies

Energy Value Units
SCF Done: -1159.53811557 Eh
Zero-point correction 0.227475 Eh
Thermal correction to Energy 0.244959 Eh
Thermal correction to Enthalpy 0.245903 Eh
Thermal correction to Gibbs Free Energy 0.179054 Eh
Sum of electronic and zero-point Energies -1159.310641 Eh
Sum of electronic and thermal Energies -1159.293157 Eh
Sum of electronic and thermal Enthalpies -1159.292213 Eh
Sum of electronic and thermal Free Energies -1159.359062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6031 0.4306 -2.1866 4.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6405 -103.0101 -104.0133 -15.5507 9.3744 -0.8876

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