GENERAL INFO

Title: 000086679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -922.202104724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0558 -1.0704 0.9215 2.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4739 -75.8096 -76.7160 -6.0165 2.9840 0.4789

JOB |

Energies

Energy Value Units
SCF Done: -922.202078116 Eh
Zero-point correction 0.181915 Eh
Thermal correction to Energy 0.193405 Eh
Thermal correction to Enthalpy 0.194349 Eh
Thermal correction to Gibbs Free Energy 0.143319 Eh
Sum of electronic and zero-point Energies -922.020163 Eh
Sum of electronic and thermal Energies -922.008674 Eh
Sum of electronic and thermal Enthalpies -922.007729 Eh
Sum of electronic and thermal Free Energies -922.058759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0010 -1.1982 -0.8849 2.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4517 -75.6755 -76.4430 6.4176 2.4450 -0.3014

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