GENERAL INFO

Title: 000000823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1163.44792980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3787 -1.2603 -3.8519 10.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5961 -86.4462 -100.4910 -22.3099 6.7662 3.3103

JOB |

Energies

Energy Value Units
SCF Done: -1163.44792312 Eh
Zero-point correction 0.307138 Eh
Thermal correction to Energy 0.327896 Eh
Thermal correction to Enthalpy 0.328840 Eh
Thermal correction to Gibbs Free Energy 0.257482 Eh
Sum of electronic and zero-point Energies -1163.140786 Eh
Sum of electronic and thermal Energies -1163.120027 Eh
Sum of electronic and thermal Enthalpies -1163.119083 Eh
Sum of electronic and thermal Free Energies -1163.190441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7587 1.2369 -4.8569 10.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1717 -91.9287 -100.9644 -6.5943 -9.2647 -1.5537

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