GENERAL INFO

Title: 000243370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO
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: -961.510646503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9992 -2.8630 -1.4462 5.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2551 -80.3745 -89.4558 -9.1250 -9.4624 1.1539

JOB |

Energies

Energy Value Units
SCF Done: -961.510641840 Eh
Zero-point correction 0.209157 Eh
Thermal correction to Energy 0.222744 Eh
Thermal correction to Enthalpy 0.223688 Eh
Thermal correction to Gibbs Free Energy 0.167224 Eh
Sum of electronic and zero-point Energies -961.301485 Eh
Sum of electronic and thermal Energies -961.287898 Eh
Sum of electronic and thermal Enthalpies -961.286953 Eh
Sum of electronic and thermal Free Energies -961.343418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9587 -2.8503 -1.5776 5.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5798 -82.2859 -86.2001 -6.0668 -9.9755 3.0170

Report data Creative Commons License
This HTML file Creative Commons License