GENERAL INFO

Title: 000240744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClO4
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: -1107.22251494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9425 2.0769 0.4664 6.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5863 -78.8286 -86.5904 -10.4705 0.3701 -1.4946

JOB |

Energies

Energy Value Units
SCF Done: -1107.22250566 Eh
Zero-point correction 0.143841 Eh
Thermal correction to Energy 0.155734 Eh
Thermal correction to Enthalpy 0.156678 Eh
Thermal correction to Gibbs Free Energy 0.105844 Eh
Sum of electronic and zero-point Energies -1107.078665 Eh
Sum of electronic and thermal Energies -1107.066772 Eh
Sum of electronic and thermal Enthalpies -1107.065828 Eh
Sum of electronic and thermal Free Energies -1107.116662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0026 -1.9515 0.0029 6.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9179 -77.7351 -86.8010 -9.2911 0.0040 -0.0041

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