GENERAL INFO

Title: 000296993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10NO2P
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: -818.488418717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2147 -1.8501 -1.1934 3.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6703 -75.7411 -69.6360 -2.8502 -0.1359 -4.5778

JOB |

Energies

Energy Value Units
SCF Done: -818.488447369 Eh
Zero-point correction 0.161101 Eh
Thermal correction to Energy 0.173301 Eh
Thermal correction to Enthalpy 0.174245 Eh
Thermal correction to Gibbs Free Energy 0.121736 Eh
Sum of electronic and zero-point Energies -818.327347 Eh
Sum of electronic and thermal Energies -818.315147 Eh
Sum of electronic and thermal Enthalpies -818.314203 Eh
Sum of electronic and thermal Free Energies -818.366711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2384 -0.0632 -2.1652 3.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8478 -67.2156 -78.0516 -1.5075 1.9157 0.6073

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