GENERAL INFO

Title: 000282287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO3
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: -1224.72537273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6379 -1.2056 0.2426 1.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8125 -120.6992 -112.9659 -21.8221 4.6974 1.4258

JOB |

Energies

Energy Value Units
SCF Done: -1224.72535961 Eh
Zero-point correction 0.211350 Eh
Thermal correction to Energy 0.227178 Eh
Thermal correction to Enthalpy 0.228122 Eh
Thermal correction to Gibbs Free Energy 0.166095 Eh
Sum of electronic and zero-point Energies -1224.514010 Eh
Sum of electronic and thermal Energies -1224.498182 Eh
Sum of electronic and thermal Enthalpies -1224.497238 Eh
Sum of electronic and thermal Free Energies -1224.559265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7422 -1.1704 0.0019 1.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6702 -117.0617 -112.7189 25.6784 -0.0197 -0.0232

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