GENERAL INFO

Title: 000119485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90199
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: -1835.36642003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0433 3.0892 3.2299 6.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7432 -133.9819 -114.9754 1.2044 3.5074 -7.5965

JOB |

Energies

Energy Value Units
SCF Done: -1835.36636397 Eh
Zero-point correction 0.255950 Eh
Thermal correction to Energy 0.274182 Eh
Thermal correction to Enthalpy 0.275126 Eh
Thermal correction to Gibbs Free Energy 0.206803 Eh
Sum of electronic and zero-point Energies -1835.110414 Eh
Sum of electronic and thermal Energies -1835.092182 Eh
Sum of electronic and thermal Enthalpies -1835.091238 Eh
Sum of electronic and thermal Free Energies -1835.159561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8355 1.2266 -3.1402 6.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3965 -133.2579 -113.2249 8.5312 2.0678 6.9251

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