GENERAL INFO

Title: 000248779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClO2
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: -1187.61992035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7199 -2.8843 -1.2111 4.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6292 -119.5136 -101.8093 -10.4118 -6.9441 2.0092

JOB |

Energies

Energy Value Units
SCF Done: -1187.61994510 Eh
Zero-point correction 0.214566 Eh
Thermal correction to Energy 0.230018 Eh
Thermal correction to Enthalpy 0.230962 Eh
Thermal correction to Gibbs Free Energy 0.167410 Eh
Sum of electronic and zero-point Energies -1187.405379 Eh
Sum of electronic and thermal Energies -1187.389927 Eh
Sum of electronic and thermal Enthalpies -1187.388983 Eh
Sum of electronic and thermal Free Energies -1187.452535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7677 -2.5501 -1.7377 4.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2021 -106.6149 -116.0847 13.0320 4.9402 -8.0127

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