GENERAL INFO

Title: 000104674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 O 3
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: -1151.01430642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7262 -2.6620 -0.1849 5.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7083 -99.8022 -103.0669 -1.2888 0.2320 0.1534

JOB |

Energies

Energy Value Units
SCF Done: -1151.01429522 Eh
Zero-point correction 0.244700 Eh
Thermal correction to Energy 0.261895 Eh
Thermal correction to Enthalpy 0.262839 Eh
Thermal correction to Gibbs Free Energy 0.196378 Eh
Sum of electronic and zero-point Energies -1150.769595 Eh
Sum of electronic and thermal Energies -1150.752400 Eh
Sum of electronic and thermal Enthalpies -1150.751456 Eh
Sum of electronic and thermal Free Energies -1150.817917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5866 -2.9019 0.0064 5.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7157 -100.7294 -103.0701 -0.3934 -0.0772 -0.0105

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