GENERAL INFO

Title: 000096401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 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: -1079.02949505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7390 -2.0766 -0.5156 2.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0746 -116.0043 -100.2447 4.6699 -2.3693 -0.0929

JOB |

Energies

Energy Value Units
SCF Done: -1079.02948090 Eh
Zero-point correction 0.278641 Eh
Thermal correction to Energy 0.294761 Eh
Thermal correction to Enthalpy 0.295705 Eh
Thermal correction to Gibbs Free Energy 0.231598 Eh
Sum of electronic and zero-point Energies -1078.750840 Eh
Sum of electronic and thermal Energies -1078.734720 Eh
Sum of electronic and thermal Enthalpies -1078.733775 Eh
Sum of electronic and thermal Free Energies -1078.797883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9114 -1.9642 -0.3055 2.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3272 -114.1175 -100.4615 5.1939 -2.7815 1.1269

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