GENERAL INFO

Title: 000084041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Cl 2 N 2 O 2 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: -1835.36843227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3562 0.4552 -4.8181 6.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9354 -122.9414 -121.9276 5.3740 -8.1522 -3.0475

JOB |

Energies

Energy Value Units
SCF Done: -1835.36836500 Eh
Zero-point correction 0.255876 Eh
Thermal correction to Energy 0.274149 Eh
Thermal correction to Enthalpy 0.275093 Eh
Thermal correction to Gibbs Free Energy 0.206451 Eh
Sum of electronic and zero-point Energies -1835.112489 Eh
Sum of electronic and thermal Energies -1835.094216 Eh
Sum of electronic and thermal Enthalpies -1835.093272 Eh
Sum of electronic and thermal Free Energies -1835.161914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7889 -1.8111 -4.9766 6.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0618 -117.4254 -120.7097 8.1289 8.0581 7.3441

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