GENERAL INFO

Title: 000280858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14NO4P
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: -1047.26818293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1811 0.0056 3.2914 4.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5146 -84.4656 -100.0817 -1.2422 7.3883 3.8788

JOB |

Energies

Energy Value Units
SCF Done: -1047.26815452 Eh
Zero-point correction 0.223784 Eh
Thermal correction to Energy 0.240970 Eh
Thermal correction to Enthalpy 0.241914 Eh
Thermal correction to Gibbs Free Energy 0.175004 Eh
Sum of electronic and zero-point Energies -1047.044371 Eh
Sum of electronic and thermal Energies -1047.027185 Eh
Sum of electronic and thermal Enthalpies -1047.026241 Eh
Sum of electronic and thermal Free Energies -1047.093151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7083 0.6876 -3.6256 4.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3595 -85.4510 -99.5194 -5.3594 -5.9090 1.4377

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