GENERAL INFO

Title: 000211185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16NO5P
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: -1199.70296122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4021 -3.9625 -5.5078 7.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8629 -109.2668 -119.6644 7.0004 -12.6558 -6.0606

JOB |

Energies

Energy Value Units
SCF Done: -1199.70292751 Eh
Zero-point correction 0.259436 Eh
Thermal correction to Energy 0.280618 Eh
Thermal correction to Enthalpy 0.281562 Eh
Thermal correction to Gibbs Free Energy 0.205583 Eh
Sum of electronic and zero-point Energies -1199.443492 Eh
Sum of electronic and thermal Energies -1199.422309 Eh
Sum of electronic and thermal Enthalpies -1199.421365 Eh
Sum of electronic and thermal Free Energies -1199.497345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2030 5.0342 4.6479 7.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0758 -111.0323 -116.7855 -6.8053 11.6728 -8.2819

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