GENERAL INFO

Title: 000200975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2 O 5 P 1
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: -1333.43778399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6324 -0.1658 4.7031 9.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5728 -127.0042 -135.4672 16.5133 0.5181 -5.1341

JOB |

Energies

Energy Value Units
SCF Done: -1333.43779981 Eh
Zero-point correction 0.333839 Eh
Thermal correction to Energy 0.358184 Eh
Thermal correction to Enthalpy 0.359128 Eh
Thermal correction to Gibbs Free Energy 0.274421 Eh
Sum of electronic and zero-point Energies -1333.103960 Eh
Sum of electronic and thermal Energies -1333.079616 Eh
Sum of electronic and thermal Enthalpies -1333.078671 Eh
Sum of electronic and thermal Free Energies -1333.163379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6214 1.9701 4.2967 9.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8568 -126.0430 -137.0967 17.9260 -5.5896 1.5134

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