GENERAL INFO

Title: 000296254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N2O4P
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: -1296.40444964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9772 2.6299 4.1681 6.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0886 -129.2775 -125.7446 -12.4661 -4.8539 -2.3267

JOB |

Energies

Energy Value Units
SCF Done: -1296.40442906 Eh
Zero-point correction 0.335265 Eh
Thermal correction to Energy 0.359111 Eh
Thermal correction to Enthalpy 0.360055 Eh
Thermal correction to Gibbs Free Energy 0.277955 Eh
Sum of electronic and zero-point Energies -1296.069164 Eh
Sum of electronic and thermal Energies -1296.045318 Eh
Sum of electronic and thermal Enthalpies -1296.044374 Eh
Sum of electronic and thermal Free Energies -1296.126474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4883 -2.7165 4.5335 6.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3955 -123.8606 -133.4023 -1.8698 -12.9836 -0.2805

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