GENERAL INFO

Title: 000038680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 O 1
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: -921.020710328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3441 0.4906 -0.0004 5.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8356 -83.1136 -70.9359 -9.1669 -0.0100 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -921.020703237 Eh
Zero-point correction 0.157187 Eh
Thermal correction to Energy 0.167468 Eh
Thermal correction to Enthalpy 0.168412 Eh
Thermal correction to Gibbs Free Energy 0.120296 Eh
Sum of electronic and zero-point Energies -920.863516 Eh
Sum of electronic and thermal Energies -920.853236 Eh
Sum of electronic and thermal Enthalpies -920.852291 Eh
Sum of electronic and thermal Free Energies -920.900408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3019 0.8318 -0.0010 5.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7623 -84.6329 -70.9354 -10.2436 -0.0014 0.0026

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