GENERAL INFO

Title: 000293220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO2
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: -1036.62743285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3602 -2.5321 -0.8009 2.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6941 -86.0246 -92.2555 -1.4337 -1.7246 -6.8877

JOB |

Energies

Energy Value Units
SCF Done: -1036.62742198 Eh
Zero-point correction 0.210380 Eh
Thermal correction to Energy 0.226187 Eh
Thermal correction to Enthalpy 0.227131 Eh
Thermal correction to Gibbs Free Energy 0.166527 Eh
Sum of electronic and zero-point Energies -1036.417042 Eh
Sum of electronic and thermal Energies -1036.401235 Eh
Sum of electronic and thermal Enthalpies -1036.400291 Eh
Sum of electronic and thermal Free Energies -1036.460895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0343 2.6173 0.5746 2.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1428 -87.0739 -91.0328 2.3231 0.6257 -7.4538

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