GENERAL INFO

Title: 000258480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClO
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: -1152.94083781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8243 0.2690 -0.9954 3.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2411 -117.0942 -92.4078 7.3548 2.4927 -0.4906

JOB |

Energies

Energy Value Units
SCF Done: -1152.94078026 Eh
Zero-point correction 0.259007 Eh
Thermal correction to Energy 0.276380 Eh
Thermal correction to Enthalpy 0.277324 Eh
Thermal correction to Gibbs Free Energy 0.211446 Eh
Sum of electronic and zero-point Energies -1152.681773 Eh
Sum of electronic and thermal Energies -1152.664401 Eh
Sum of electronic and thermal Enthalpies -1152.663457 Eh
Sum of electronic and thermal Free Energies -1152.729334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9035 -0.0613 0.6678 3.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7711 -114.9309 -93.7233 -5.7013 6.2045 3.8257

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