GENERAL INFO

Title: 000051115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 N 1 O 6 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: -1241.51853889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1237 -9.3932 9.1401 14.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0790 -134.4040 -115.5014 -13.2693 15.3239 11.8978

JOB |

Energies

Energy Value Units
SCF Done: -1241.51851257 Eh
Zero-point correction 0.350249 Eh
Thermal correction to Energy 0.373221 Eh
Thermal correction to Enthalpy 0.374166 Eh
Thermal correction to Gibbs Free Energy 0.298263 Eh
Sum of electronic and zero-point Energies -1241.168264 Eh
Sum of electronic and thermal Energies -1241.145291 Eh
Sum of electronic and thermal Enthalpies -1241.144347 Eh
Sum of electronic and thermal Free Energies -1241.220250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7870 -12.6465 2.1460 14.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5270 -136.7808 -110.5845 17.4913 -5.2176 0.7261

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