GENERAL INFO

Title: 000198716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 N 1 O 7 P 2
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: -1462.24783110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1911 2.0512 -1.6469 2.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7895 -107.3319 -112.5161 14.3415 10.3840 5.3272

JOB |

Energies

Energy Value Units
SCF Done: -1462.24777058 Eh
Zero-point correction 0.220719 Eh
Thermal correction to Energy 0.240451 Eh
Thermal correction to Enthalpy 0.241395 Eh
Thermal correction to Gibbs Free Energy 0.172742 Eh
Sum of electronic and zero-point Energies -1462.027051 Eh
Sum of electronic and thermal Energies -1462.007319 Eh
Sum of electronic and thermal Enthalpies -1462.006375 Eh
Sum of electronic and thermal Free Energies -1462.075028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4146 2.1374 -1.4898 2.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0098 -110.9445 -112.2465 12.5990 11.4631 3.8892

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