GENERAL INFO

Title: 000145396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 O 2
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: -1077.12381048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9277 4.3444 0.0011 4.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4093 -106.5623 -92.5311 -3.0878 -0.0138 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1077.12406466 Eh
Zero-point correction 0.269500 Eh
Thermal correction to Energy 0.283053 Eh
Thermal correction to Enthalpy 0.283997 Eh
Thermal correction to Gibbs Free Energy 0.229426 Eh
Sum of electronic and zero-point Energies -1076.854564 Eh
Sum of electronic and thermal Energies -1076.841012 Eh
Sum of electronic and thermal Enthalpies -1076.840068 Eh
Sum of electronic and thermal Free Energies -1076.894639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5413 4.0160 -0.0010 4.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6113 -104.3421 -92.5281 -3.7584 -0.0110 0.0093

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