GENERAL INFO

Title: 000223481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO2
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: -1149.61513130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2972 2.3460 -0.5550 2.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1139 -105.2850 -108.0775 -16.9459 1.1254 3.0850

JOB |

Energies

Energy Value Units
SCF Done: -1149.61519005 Eh
Zero-point correction 0.208233 Eh
Thermal correction to Energy 0.222850 Eh
Thermal correction to Enthalpy 0.223795 Eh
Thermal correction to Gibbs Free Energy 0.165387 Eh
Sum of electronic and zero-point Energies -1149.406957 Eh
Sum of electronic and thermal Energies -1149.392340 Eh
Sum of electronic and thermal Enthalpies -1149.391395 Eh
Sum of electronic and thermal Free Energies -1149.449803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1932 -1.8821 -1.5902 2.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6564 -109.7367 -105.5528 12.6088 10.0055 -0.2836

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