GENERAL INFO

Title: 000074823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41852
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: -1149.62337809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1695 -1.1392 0.0002 1.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7326 -107.7418 -99.7043 11.2397 0.0280 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1149.62342486 Eh
Zero-point correction 0.209902 Eh
Thermal correction to Energy 0.223822 Eh
Thermal correction to Enthalpy 0.224766 Eh
Thermal correction to Gibbs Free Energy 0.166637 Eh
Sum of electronic and zero-point Energies -1149.413523 Eh
Sum of electronic and thermal Energies -1149.399603 Eh
Sum of electronic and thermal Enthalpies -1149.398659 Eh
Sum of electronic and thermal Free Energies -1149.456788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1099 1.1973 -0.0015 1.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8913 -106.7758 -99.7046 -11.8347 -0.0133 0.0104

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