GENERAL INFO

Title: 000198145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 1 O 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: -1265.94406742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5728 4.1591 -1.8796 5.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5186 -132.0094 -123.5655 14.1482 -9.9652 0.3464

JOB |

Energies

Energy Value Units
SCF Done: -1265.94402253 Eh
Zero-point correction 0.257207 Eh
Thermal correction to Energy 0.274347 Eh
Thermal correction to Enthalpy 0.275291 Eh
Thermal correction to Gibbs Free Energy 0.209634 Eh
Sum of electronic and zero-point Energies -1265.686816 Eh
Sum of electronic and thermal Energies -1265.669676 Eh
Sum of electronic and thermal Enthalpies -1265.668732 Eh
Sum of electronic and thermal Free Energies -1265.734388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7590 4.4510 -0.1549 5.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1367 -128.0095 -125.2490 -16.4182 -1.6378 2.4826

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