GENERAL INFO

Title: 000281195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14NO3P
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: -972.150332687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0723 1.5909 0.2587 1.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1873 -94.4518 -90.8954 -11.1901 -0.3485 -2.5905

JOB |

Energies

Energy Value Units
SCF Done: -972.150269840 Eh
Zero-point correction 0.220860 Eh
Thermal correction to Energy 0.236625 Eh
Thermal correction to Enthalpy 0.237569 Eh
Thermal correction to Gibbs Free Energy 0.176117 Eh
Sum of electronic and zero-point Energies -971.929410 Eh
Sum of electronic and thermal Energies -971.913645 Eh
Sum of electronic and thermal Enthalpies -971.912700 Eh
Sum of electronic and thermal Free Energies -971.974153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9354 -1.6490 -0.3938 1.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6214 -95.8079 -91.3435 9.2765 0.7052 -3.0363

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