GENERAL INFO

Title: 000026664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 2 N 1 O 2 P 1 S 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: -2178.07790445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5426 -2.7886 -2.1229 4.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4844 -127.2275 -130.8201 -5.0024 -9.3261 -9.0857

JOB |

Energies

Energy Value Units
SCF Done: -2178.07775840 Eh
Zero-point correction 0.242784 Eh
Thermal correction to Energy 0.261143 Eh
Thermal correction to Enthalpy 0.262087 Eh
Thermal correction to Gibbs Free Energy 0.191998 Eh
Sum of electronic and zero-point Energies -2177.834975 Eh
Sum of electronic and thermal Energies -2177.816615 Eh
Sum of electronic and thermal Enthalpies -2177.815671 Eh
Sum of electronic and thermal Free Energies -2177.885761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6947 1.2719 1.0859 4.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6952 -141.4376 -117.5459 -3.3047 4.0200 -2.9496

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