GENERAL INFO

Title: 000067879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 F 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: -903.665248303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8291 -0.1435 0.0003 2.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9963 -57.2996 -64.6462 1.7609 -0.0010 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -903.665219433 Eh
Zero-point correction 0.090448 Eh
Thermal correction to Energy 0.098892 Eh
Thermal correction to Enthalpy 0.099837 Eh
Thermal correction to Gibbs Free Energy 0.055810 Eh
Sum of electronic and zero-point Energies -903.574772 Eh
Sum of electronic and thermal Energies -903.566327 Eh
Sum of electronic and thermal Enthalpies -903.565383 Eh
Sum of electronic and thermal Free Energies -903.609410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7968 -0.4481 0.0003 2.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4241 -58.0604 -64.6469 4.3680 -0.0003 -0.0014

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