GENERAL INFO

Title: 000281234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N2O2P
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: -1070.00237113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1104 -1.0964 4.6304 5.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4262 -100.7799 -120.1258 -0.2944 3.9979 -2.0105

JOB |

Energies

Energy Value Units
SCF Done: -1070.00233290 Eh
Zero-point correction 0.316357 Eh
Thermal correction to Energy 0.336299 Eh
Thermal correction to Enthalpy 0.337243 Eh
Thermal correction to Gibbs Free Energy 0.266752 Eh
Sum of electronic and zero-point Energies -1069.685976 Eh
Sum of electronic and thermal Energies -1069.666034 Eh
Sum of electronic and thermal Enthalpies -1069.665090 Eh
Sum of electronic and thermal Free Energies -1069.735581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2894 -1.8445 -4.2959 5.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8466 -101.0044 -120.0504 0.4416 2.1332 -2.4877

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