GENERAL INFO

Title: 000090917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 1 O 5
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: -1028.95338873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8415 4.8221 -1.7439 5.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3041 -69.5553 -67.9333 -8.2112 1.1036 -1.2829

JOB |

Energies

Energy Value Units
SCF Done: -1028.95339436 Eh
Zero-point correction 0.103161 Eh
Thermal correction to Energy 0.113753 Eh
Thermal correction to Enthalpy 0.114697 Eh
Thermal correction to Gibbs Free Energy 0.063968 Eh
Sum of electronic and zero-point Energies -1028.850233 Eh
Sum of electronic and thermal Energies -1028.839642 Eh
Sum of electronic and thermal Enthalpies -1028.838698 Eh
Sum of electronic and thermal Free Energies -1028.889426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5751 4.7059 -2.1275 5.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4590 -70.6954 -67.7639 -11.9018 1.4721 -1.3998

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