GENERAL INFO

Title: 000237897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClO2
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: -1074.65515293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1772 1.6167 1.9112 3.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0755 -97.1905 -95.5687 10.6894 2.4045 6.8985

JOB |

Energies

Energy Value Units
SCF Done: -1074.65514314 Eh
Zero-point correction 0.221173 Eh
Thermal correction to Energy 0.235042 Eh
Thermal correction to Enthalpy 0.235986 Eh
Thermal correction to Gibbs Free Energy 0.177463 Eh
Sum of electronic and zero-point Energies -1074.433970 Eh
Sum of electronic and thermal Energies -1074.420102 Eh
Sum of electronic and thermal Enthalpies -1074.419157 Eh
Sum of electronic and thermal Free Energies -1074.477680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1897 -0.6288 -2.4113 3.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4717 -100.9086 -91.0090 -8.3260 -5.1020 4.8622

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