GENERAL INFO

Title: 000079251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 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: -921.068646875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4309 -0.4608 -0.0003 1.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4196 -64.7820 -77.2748 -2.2897 0.0023 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -921.068621345 Eh
Zero-point correction 0.160117 Eh
Thermal correction to Energy 0.170910 Eh
Thermal correction to Enthalpy 0.171854 Eh
Thermal correction to Gibbs Free Energy 0.123077 Eh
Sum of electronic and zero-point Energies -920.908504 Eh
Sum of electronic and thermal Energies -920.897711 Eh
Sum of electronic and thermal Enthalpies -920.896767 Eh
Sum of electronic and thermal Free Energies -920.945544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2973 0.7595 -0.0003 1.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9854 -64.9476 -77.2744 3.5127 -0.0021 0.0008

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