GENERAL INFO

Title: 000008854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -1085.54489791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3918 0.2520 -0.1113 2.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5634 -97.5211 -95.3075 10.5014 15.6957 -8.3407

JOB |

Energies

Energy Value Units
SCF Done: -1085.54492932 Eh
Zero-point correction 0.241725 Eh
Thermal correction to Energy 0.261921 Eh
Thermal correction to Enthalpy 0.262865 Eh
Thermal correction to Gibbs Free Energy 0.190304 Eh
Sum of electronic and zero-point Energies -1085.303205 Eh
Sum of electronic and thermal Energies -1085.283008 Eh
Sum of electronic and thermal Enthalpies -1085.282064 Eh
Sum of electronic and thermal Free Energies -1085.354625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3377 0.0227 -0.5714 2.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0257 -102.3498 -89.2028 19.1119 -3.8509 3.4831

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