GENERAL INFO

Title: 000280562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14NO3P
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: -1010.12835156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4313 1.9096 1.2416 3.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8537 -93.7162 -87.2027 -10.6858 -6.0847 -3.6596

JOB |

Energies

Energy Value Units
SCF Done: -1010.12837150 Eh
Zero-point correction 0.225172 Eh
Thermal correction to Energy 0.241973 Eh
Thermal correction to Enthalpy 0.242917 Eh
Thermal correction to Gibbs Free Energy 0.177720 Eh
Sum of electronic and zero-point Energies -1009.903199 Eh
Sum of electronic and thermal Energies -1009.886398 Eh
Sum of electronic and thermal Enthalpies -1009.885454 Eh
Sum of electronic and thermal Free Energies -1009.950651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4534 0.7001 -2.1431 3.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5660 -85.5245 -95.3932 -2.9233 11.1624 1.6674

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