GENERAL INFO

Title: 000195222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 O 7 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: -1158.54044600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1342 0.1635 3.6664 3.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1238 -89.3494 -114.0209 -7.9886 5.0152 7.1755

JOB |

Energies

Energy Value Units
SCF Done: -1158.54041735 Eh
Zero-point correction 0.218570 Eh
Thermal correction to Energy 0.237519 Eh
Thermal correction to Enthalpy 0.238463 Eh
Thermal correction to Gibbs Free Energy 0.167658 Eh
Sum of electronic and zero-point Energies -1158.321848 Eh
Sum of electronic and thermal Energies -1158.302899 Eh
Sum of electronic and thermal Enthalpies -1158.301954 Eh
Sum of electronic and thermal Free Energies -1158.372759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4932 -0.7227 -3.5662 3.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2979 -88.8443 -115.4453 6.5775 -9.2526 2.9452

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