GENERAL INFO

Title: 000096535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 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: -1698.29690316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7139 1.4608 -4.2199 8.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0556 -125.9346 -135.8389 -15.4828 -0.3653 1.5043

JOB |

Energies

Energy Value Units
SCF Done: -1698.29691317 Eh
Zero-point correction 0.280561 Eh
Thermal correction to Energy 0.303091 Eh
Thermal correction to Enthalpy 0.304035 Eh
Thermal correction to Gibbs Free Energy 0.222130 Eh
Sum of electronic and zero-point Energies -1698.016352 Eh
Sum of electronic and thermal Energies -1697.993822 Eh
Sum of electronic and thermal Enthalpies -1697.992878 Eh
Sum of electronic and thermal Free Energies -1698.074783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7653 -0.5235 -4.3430 8.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0727 -124.8197 -135.9621 -13.4248 -1.8844 1.5027

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