GENERAL INFO

Title: 000162882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -1216.94965018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3640 -2.2984 2.7336 4.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9878 -109.2513 -112.1191 -10.0297 7.6796 5.5583

JOB |

Energies

Energy Value Units
SCF Done: -1216.94962470 Eh
Zero-point correction 0.270267 Eh
Thermal correction to Energy 0.292085 Eh
Thermal correction to Enthalpy 0.293029 Eh
Thermal correction to Gibbs Free Energy 0.216066 Eh
Sum of electronic and zero-point Energies -1216.679357 Eh
Sum of electronic and thermal Energies -1216.657540 Eh
Sum of electronic and thermal Enthalpies -1216.656596 Eh
Sum of electronic and thermal Free Energies -1216.733559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4442 -1.9619 2.9197 4.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3231 -107.2966 -113.3232 -9.7023 8.0745 5.0668

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