GENERAL INFO

Title: 000157004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -880.811205731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6262 -0.0996 -1.5548 1.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7583 -68.3003 -67.6267 -5.7816 -2.5593 -0.1568

JOB |

Energies

Energy Value Units
SCF Done: -880.811243504 Eh
Zero-point correction 0.124091 Eh
Thermal correction to Energy 0.133680 Eh
Thermal correction to Enthalpy 0.134624 Eh
Thermal correction to Gibbs Free Energy 0.088991 Eh
Sum of electronic and zero-point Energies -880.687153 Eh
Sum of electronic and thermal Energies -880.677564 Eh
Sum of electronic and thermal Enthalpies -880.676619 Eh
Sum of electronic and thermal Free Energies -880.722253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4278 0.5267 1.5360 1.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7320 -54.4113 -67.8954 6.3864 1.3945 1.4623

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