GENERAL INFO

Title: 000230951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO2
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: -1149.62053834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4358 -0.1256 -0.1546 0.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6709 -108.7970 -103.8406 1.1168 -2.9338 2.9570

JOB |

Energies

Energy Value Units
SCF Done: -1149.62057746 Eh
Zero-point correction 0.209055 Eh
Thermal correction to Energy 0.224023 Eh
Thermal correction to Enthalpy 0.224967 Eh
Thermal correction to Gibbs Free Energy 0.164571 Eh
Sum of electronic and zero-point Energies -1149.411522 Eh
Sum of electronic and thermal Energies -1149.396555 Eh
Sum of electronic and thermal Enthalpies -1149.395610 Eh
Sum of electronic and thermal Free Energies -1149.456007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4599 -0.1315 -0.0098 0.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4092 -101.3377 -110.3391 5.2445 0.0511 -0.0552

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