GENERAL INFO

Title: 000214770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl3OS
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: -2510.13433755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4336 3.3277 -1.8578 3.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4078 -165.5563 -146.1831 -3.3499 -4.8500 -10.3905

JOB |

Energies

Energy Value Units
SCF Done: -2510.13426935 Eh
Zero-point correction 0.292530 Eh
Thermal correction to Energy 0.315642 Eh
Thermal correction to Enthalpy 0.316587 Eh
Thermal correction to Gibbs Free Energy 0.236849 Eh
Sum of electronic and zero-point Energies -2509.841739 Eh
Sum of electronic and thermal Energies -2509.818627 Eh
Sum of electronic and thermal Enthalpies -2509.817683 Eh
Sum of electronic and thermal Free Energies -2509.897420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3821 -3.4530 1.6261 3.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5164 -161.2811 -147.4538 4.7491 4.8952 -12.0549

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