GENERAL INFO

Title: 000228120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15ClO
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: -1267.12733653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3513 1.4395 0.1999 2.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2310 -117.5968 -125.4356 1.2099 -6.5884 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1267.12731837 Eh
Zero-point correction 0.278899 Eh
Thermal correction to Energy 0.296667 Eh
Thermal correction to Enthalpy 0.297611 Eh
Thermal correction to Gibbs Free Energy 0.231289 Eh
Sum of electronic and zero-point Energies -1266.848419 Eh
Sum of electronic and thermal Energies -1266.830651 Eh
Sum of electronic and thermal Enthalpies -1266.829707 Eh
Sum of electronic and thermal Free Energies -1266.896029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2655 -1.5219 -0.4382 2.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6790 -117.7940 -123.3270 -0.2987 4.5984 -0.9678

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