GENERAL INFO

Title: 000078602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 O 2
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: -1149.63100898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8857 1.2145 -1.1733 1.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6605 -94.3153 -101.4825 5.4643 6.1791 -1.4917

JOB |

Energies

Energy Value Units
SCF Done: -1149.63100877 Eh
Zero-point correction 0.210264 Eh
Thermal correction to Energy 0.224932 Eh
Thermal correction to Enthalpy 0.225876 Eh
Thermal correction to Gibbs Free Energy 0.165660 Eh
Sum of electronic and zero-point Energies -1149.420745 Eh
Sum of electronic and thermal Energies -1149.406077 Eh
Sum of electronic and thermal Enthalpies -1149.405133 Eh
Sum of electronic and thermal Free Energies -1149.465349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8964 1.2642 1.1114 1.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4684 -93.9018 -100.9971 -5.3488 5.2137 1.2644

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