GENERAL INFO

Title: 000221414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClO4
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: -1337.93580194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0526 -1.7958 3.1936 3.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8679 -114.1144 -122.5380 4.6596 -7.9992 3.8518

JOB |

Energies

Energy Value Units
SCF Done: -1337.93577616 Eh
Zero-point correction 0.224136 Eh
Thermal correction to Energy 0.241233 Eh
Thermal correction to Enthalpy 0.242177 Eh
Thermal correction to Gibbs Free Energy 0.175240 Eh
Sum of electronic and zero-point Energies -1337.711640 Eh
Sum of electronic and thermal Energies -1337.694543 Eh
Sum of electronic and thermal Enthalpies -1337.693599 Eh
Sum of electronic and thermal Free Energies -1337.760536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3109 -3.2519 -1.6599 3.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1688 -119.2374 -113.9511 8.8157 4.4106 -2.7089

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