GENERAL INFO

Title: 000164628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 11 P 2
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: -2008.46389471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4834 0.4509 -4.4462 5.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5845 -161.1838 -165.8194 10.3066 18.7135 -12.9562

JOB |

Energies

Energy Value Units
SCF Done: -2008.46370764 Eh
Zero-point correction 0.286648 Eh
Thermal correction to Energy 0.312816 Eh
Thermal correction to Enthalpy 0.313760 Eh
Thermal correction to Gibbs Free Energy 0.231629 Eh
Sum of electronic and zero-point Energies -2008.177060 Eh
Sum of electronic and thermal Energies -2008.150892 Eh
Sum of electronic and thermal Enthalpies -2008.149947 Eh
Sum of electronic and thermal Free Energies -2008.232079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5715 1.8260 -4.0235 5.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4221 -179.0223 -158.6248 8.0640 -6.9652 17.0346

Report data Creative Commons License
This HTML file Creative Commons License