GENERAL INFO

Title: 000066557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 O 3
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: -1224.76414553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7411 -4.1191 3.0416 5.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7127 -109.6696 -115.1490 16.1738 -8.0223 3.1357

JOB |

Energies

Energy Value Units
SCF Done: -1224.76416844 Eh
Zero-point correction 0.213173 Eh
Thermal correction to Energy 0.228829 Eh
Thermal correction to Enthalpy 0.229773 Eh
Thermal correction to Gibbs Free Energy 0.169127 Eh
Sum of electronic and zero-point Energies -1224.550996 Eh
Sum of electronic and thermal Energies -1224.535339 Eh
Sum of electronic and thermal Enthalpies -1224.534395 Eh
Sum of electronic and thermal Free Energies -1224.595042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9587 -5.2496 0.8794 5.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5240 -108.9239 -111.4598 19.7913 -0.6501 3.4702

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