GENERAL INFO

Title: 000083474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -1223.57757224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2039 -1.5645 -1.4221 2.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1323 -110.9378 -109.4904 11.1809 4.2877 -11.3175

JOB |

Energies

Energy Value Units
SCF Done: -1223.57754183 Eh
Zero-point correction 0.190865 Eh
Thermal correction to Energy 0.206288 Eh
Thermal correction to Enthalpy 0.207233 Eh
Thermal correction to Gibbs Free Energy 0.145850 Eh
Sum of electronic and zero-point Energies -1223.386677 Eh
Sum of electronic and thermal Energies -1223.371253 Eh
Sum of electronic and thermal Enthalpies -1223.370309 Eh
Sum of electronic and thermal Free Energies -1223.431692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9381 -2.2266 -0.2837 2.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1837 -118.8820 -99.9798 -13.9383 -6.2007 -3.1809

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