GENERAL INFO

Title: 000035634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 O 1
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: -962.695856110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1470 2.6353 0.0128 2.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8971 -77.8899 -88.9172 8.3330 0.0667 0.1128

JOB |

Energies

Energy Value Units
SCF Done: -962.695864555 Eh
Zero-point correction 0.230361 Eh
Thermal correction to Energy 0.244575 Eh
Thermal correction to Enthalpy 0.245519 Eh
Thermal correction to Gibbs Free Energy 0.190606 Eh
Sum of electronic and zero-point Energies -962.465504 Eh
Sum of electronic and thermal Energies -962.451289 Eh
Sum of electronic and thermal Enthalpies -962.450345 Eh
Sum of electronic and thermal Free Energies -962.505259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4513 2.6005 0.0004 2.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5307 -75.3004 -88.9175 -6.6170 0.0012 0.0005

Report data Creative Commons License
This HTML file Creative Commons License