GENERAL INFO

Title: 000076821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48520
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: -1079.02149048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4683 0.5066 0.4774 2.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4949 -106.4109 -101.0817 9.8543 -1.2830 -3.7761

JOB |

Energies

Energy Value Units
SCF Done: -1079.02150105 Eh
Zero-point correction 0.281173 Eh
Thermal correction to Energy 0.297047 Eh
Thermal correction to Enthalpy 0.297991 Eh
Thermal correction to Gibbs Free Energy 0.234312 Eh
Sum of electronic and zero-point Energies -1078.740328 Eh
Sum of electronic and thermal Energies -1078.724454 Eh
Sum of electronic and thermal Enthalpies -1078.723510 Eh
Sum of electronic and thermal Free Energies -1078.787189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5092 -0.1215 0.5186 2.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7459 -102.4169 -101.4445 4.5869 0.0727 -4.0462

Report data Creative Commons License
This HTML file Creative Commons License