GENERAL INFO

Title: 000296994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14NO3P
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: -1162.43536878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4470 -6.1846 3.3796 7.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3203 -117.8700 -124.0638 -3.5237 -4.7096 7.6564

JOB |

Energies

Energy Value Units
SCF Done: -1162.43536805 Eh
Zero-point correction 0.250827 Eh
Thermal correction to Energy 0.269027 Eh
Thermal correction to Enthalpy 0.269971 Eh
Thermal correction to Gibbs Free Energy 0.201472 Eh
Sum of electronic and zero-point Energies -1162.184541 Eh
Sum of electronic and thermal Energies -1162.166341 Eh
Sum of electronic and thermal Enthalpies -1162.165397 Eh
Sum of electronic and thermal Free Energies -1162.233896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8553 6.3015 -3.3660 7.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3071 -116.6208 -123.9312 3.1953 4.9164 6.8175

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