GENERAL INFO

Title: 000121988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 O 8 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: -1233.67123432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9399 -1.9077 -1.1969 3.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3621 -98.9529 -99.7450 -15.7478 -12.8764 -2.0385

JOB |

Energies

Energy Value Units
SCF Done: -1233.67130764 Eh
Zero-point correction 0.221681 Eh
Thermal correction to Energy 0.241544 Eh
Thermal correction to Enthalpy 0.242488 Eh
Thermal correction to Gibbs Free Energy 0.171255 Eh
Sum of electronic and zero-point Energies -1233.449627 Eh
Sum of electronic and thermal Energies -1233.429764 Eh
Sum of electronic and thermal Enthalpies -1233.428820 Eh
Sum of electronic and thermal Free Energies -1233.500052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0772 -1.7566 1.0766 3.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8279 -101.5735 -99.7345 17.8354 -11.3712 3.0646

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