GENERAL INFO

Title: 000051824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34269
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: -1077.10642861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0688 4.1553 -0.4218 4.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9565 -102.2715 -92.8514 -6.4392 -1.0342 0.8823

JOB |

Energies

Energy Value Units
SCF Done: -1077.10647186 Eh
Zero-point correction 0.269070 Eh
Thermal correction to Energy 0.282336 Eh
Thermal correction to Enthalpy 0.283280 Eh
Thermal correction to Gibbs Free Energy 0.229521 Eh
Sum of electronic and zero-point Energies -1076.837401 Eh
Sum of electronic and thermal Energies -1076.824136 Eh
Sum of electronic and thermal Enthalpies -1076.823192 Eh
Sum of electronic and thermal Free Energies -1076.876951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4213 4.4301 -0.2750 4.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9614 -99.8203 -92.8029 -2.8791 -1.1278 0.7820

Report data Creative Commons License
This HTML file Creative Commons License