GENERAL INFO

Title: 000094300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 O 2
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: -959.321196059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8052 0.1850 -0.2877 0.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2266 -78.8666 -78.0851 2.6235 -2.4022 -8.6648

JOB |

Energies

Energy Value Units
SCF Done: -959.321176442 Eh
Zero-point correction 0.181480 Eh
Thermal correction to Energy 0.193205 Eh
Thermal correction to Enthalpy 0.194149 Eh
Thermal correction to Gibbs Free Energy 0.141874 Eh
Sum of electronic and zero-point Energies -959.139697 Eh
Sum of electronic and thermal Energies -959.127971 Eh
Sum of electronic and thermal Enthalpies -959.127027 Eh
Sum of electronic and thermal Free Energies -959.179302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8136 -0.2237 -0.2315 0.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5648 -79.8876 -76.8685 1.6567 2.8030 8.6041

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