GENERAL INFO

Title: 000113934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1112.97030513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7502 0.5788 0.0728 1.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2202 -84.6486 -98.8153 -1.9512 1.5846 0.3156

JOB |

Energies

Energy Value Units
SCF Done: -1112.97030357 Eh
Zero-point correction 0.239195 Eh
Thermal correction to Energy 0.255817 Eh
Thermal correction to Enthalpy 0.256762 Eh
Thermal correction to Gibbs Free Energy 0.193897 Eh
Sum of electronic and zero-point Energies -1112.731109 Eh
Sum of electronic and thermal Energies -1112.714486 Eh
Sum of electronic and thermal Enthalpies -1112.713542 Eh
Sum of electronic and thermal Free Energies -1112.776407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7481 0.5778 -0.1163 1.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8996 -84.7965 -98.7306 2.3399 1.1835 -0.9274

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