GENERAL INFO

Title: 000027468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -996.160671457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3802 0.6987 0.0218 4.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3155 -83.1575 -85.7318 -8.8208 1.7963 -0.6076

JOB |

Energies

Energy Value Units
SCF Done: -996.160694380 Eh
Zero-point correction 0.162785 Eh
Thermal correction to Energy 0.175354 Eh
Thermal correction to Enthalpy 0.176298 Eh
Thermal correction to Gibbs Free Energy 0.122244 Eh
Sum of electronic and zero-point Energies -995.997910 Eh
Sum of electronic and thermal Energies -995.985340 Eh
Sum of electronic and thermal Enthalpies -995.984396 Eh
Sum of electronic and thermal Free Energies -996.038450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3284 -0.9697 0.0017 4.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3625 -84.2778 -85.8705 8.0782 0.0012 -0.0081

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