GENERAL INFO

Title: 000243348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO2
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: -958.146197508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3566 -1.6018 -1.0493 3.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7803 -75.6000 -77.2841 2.8704 1.9087 2.1549

JOB |

Energies

Energy Value Units
SCF Done: -958.146171993 Eh
Zero-point correction 0.157115 Eh
Thermal correction to Energy 0.169003 Eh
Thermal correction to Enthalpy 0.169947 Eh
Thermal correction to Gibbs Free Energy 0.117149 Eh
Sum of electronic and zero-point Energies -957.989057 Eh
Sum of electronic and thermal Energies -957.977169 Eh
Sum of electronic and thermal Enthalpies -957.976225 Eh
Sum of electronic and thermal Free Energies -958.029023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3022 1.9800 -0.0110 3.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4886 -73.5974 -78.7544 -4.2050 0.0275 0.0383

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