GENERAL INFO

Title: 000266749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16NO6P
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: -1312.84420080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1016 4.1802 -1.1452 9.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5306 -125.5130 -123.1521 10.8398 -7.5573 -1.8096

JOB |

Energies

Energy Value Units
SCF Done: -1312.84418477 Eh
Zero-point correction 0.273483 Eh
Thermal correction to Energy 0.293546 Eh
Thermal correction to Enthalpy 0.294490 Eh
Thermal correction to Gibbs Free Energy 0.222570 Eh
Sum of electronic and zero-point Energies -1312.570702 Eh
Sum of electronic and thermal Energies -1312.550639 Eh
Sum of electronic and thermal Enthalpies -1312.549695 Eh
Sum of electronic and thermal Free Energies -1312.621614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9994 -4.3474 -1.2371 9.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2716 -125.2293 -123.0473 9.8611 7.0195 2.0021

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