GENERAL INFO

Title: 000222324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClO2
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: -994.928046435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2654 -1.0481 0.0013 1.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9546 -78.9933 -83.6084 7.6337 0.0008 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -994.928086688 Eh
Zero-point correction 0.138772 Eh
Thermal correction to Energy 0.151094 Eh
Thermal correction to Enthalpy 0.152038 Eh
Thermal correction to Gibbs Free Energy 0.097947 Eh
Sum of electronic and zero-point Energies -994.789315 Eh
Sum of electronic and thermal Energies -994.776993 Eh
Sum of electronic and thermal Enthalpies -994.776048 Eh
Sum of electronic and thermal Free Energies -994.830140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1965 -1.1266 -0.0013 1.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8789 -78.1566 -83.6089 -8.1847 0.0002 0.0026

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