GENERAL INFO

Title: 000077216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 N 1 O 6 P 2
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: -1583.35209506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4141 -2.4913 -5.3232 6.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2570 -137.6462 -127.5225 -9.6498 -2.2045 -2.3316

JOB |

Energies

Energy Value Units
SCF Done: -1583.35207793 Eh
Zero-point correction 0.357508 Eh
Thermal correction to Energy 0.384044 Eh
Thermal correction to Enthalpy 0.384989 Eh
Thermal correction to Gibbs Free Energy 0.296107 Eh
Sum of electronic and zero-point Energies -1582.994570 Eh
Sum of electronic and thermal Energies -1582.968034 Eh
Sum of electronic and thermal Enthalpies -1582.967089 Eh
Sum of electronic and thermal Free Energies -1583.055970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1427 2.0022 5.6368 6.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0861 -135.9193 -128.1606 10.7032 1.5860 -3.8138

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