GENERAL INFO

Title: 000187953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 1 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: -1238.90563977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8970 0.1007 0.1332 0.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9848 -100.6300 -134.6270 0.7377 12.7912 -14.5392

JOB |

Energies

Energy Value Units
SCF Done: -1238.90556394 Eh
Zero-point correction 0.288484 Eh
Thermal correction to Energy 0.309025 Eh
Thermal correction to Enthalpy 0.309969 Eh
Thermal correction to Gibbs Free Energy 0.237285 Eh
Sum of electronic and zero-point Energies -1238.617080 Eh
Sum of electronic and thermal Energies -1238.596539 Eh
Sum of electronic and thermal Enthalpies -1238.595594 Eh
Sum of electronic and thermal Free Energies -1238.668279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2868 0.8108 -0.3075 0.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7995 -119.3458 -131.8546 1.0415 -22.4985 6.5277

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