GENERAL INFO

Title: 000011698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 O 4 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: -933.076306992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0548 0.2957 3.8006 3.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0662 -71.3942 -85.6544 -6.1331 -10.3719 -1.6489

JOB |

Energies

Energy Value Units
SCF Done: -933.076327775 Eh
Zero-point correction 0.208885 Eh
Thermal correction to Energy 0.223545 Eh
Thermal correction to Enthalpy 0.224489 Eh
Thermal correction to Gibbs Free Energy 0.166086 Eh
Sum of electronic and zero-point Energies -932.867443 Eh
Sum of electronic and thermal Energies -932.852783 Eh
Sum of electronic and thermal Enthalpies -932.851839 Eh
Sum of electronic and thermal Free Energies -932.910241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2656 -0.4084 -3.7812 3.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4528 -72.1985 -84.2457 7.1945 9.3312 -1.9036

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