GENERAL INFO

Title: 000200625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 O 3 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: -1415.48250050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4898 -0.0219 -1.9391 2.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4363 -95.9661 -107.3696 0.6356 4.5175 3.6583

JOB |

Energies

Energy Value Units
SCF Done: -1415.48240121 Eh
Zero-point correction 0.222407 Eh
Thermal correction to Energy 0.239949 Eh
Thermal correction to Enthalpy 0.240893 Eh
Thermal correction to Gibbs Free Energy 0.171291 Eh
Sum of electronic and zero-point Energies -1415.259994 Eh
Sum of electronic and thermal Energies -1415.242452 Eh
Sum of electronic and thermal Enthalpies -1415.241508 Eh
Sum of electronic and thermal Free Energies -1415.311110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2127 0.3548 -2.0941 2.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3981 -97.1975 -106.9759 3.0823 6.0457 0.3127

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