GENERAL INFO

Title: 000275747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14NO5P
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: -1312.73619243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6997 -3.3733 0.8998 3.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4291 -122.4470 -120.6577 5.8865 -0.3861 6.4299

JOB |

Energies

Energy Value Units
SCF Done: -1312.73614886 Eh
Zero-point correction 0.257954 Eh
Thermal correction to Energy 0.278347 Eh
Thermal correction to Enthalpy 0.279291 Eh
Thermal correction to Gibbs Free Energy 0.205457 Eh
Sum of electronic and zero-point Energies -1312.478195 Eh
Sum of electronic and thermal Energies -1312.457802 Eh
Sum of electronic and thermal Enthalpies -1312.456858 Eh
Sum of electronic and thermal Free Energies -1312.530692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4903 2.2912 -2.2818 3.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5681 -120.4270 -124.9187 -3.4696 1.6532 5.0265

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