GENERAL INFO

Title: 000177030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -1074.45780668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2211 0.0209 -0.0517 2.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6590 -85.7167 -107.6829 -19.6493 2.3256 -2.2001

JOB |

Energies

Energy Value Units
SCF Done: -1074.45786681 Eh
Zero-point correction 0.204993 Eh
Thermal correction to Energy 0.218916 Eh
Thermal correction to Enthalpy 0.219860 Eh
Thermal correction to Gibbs Free Energy 0.162549 Eh
Sum of electronic and zero-point Energies -1074.252874 Eh
Sum of electronic and thermal Energies -1074.238951 Eh
Sum of electronic and thermal Enthalpies -1074.238007 Eh
Sum of electronic and thermal Free Energies -1074.295318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2201 -0.0891 0.0144 2.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9883 -83.5191 -107.8929 18.4180 -0.0277 -0.0590

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