GENERAL INFO

Title: 000276205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO3
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: -1224.74410937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2372 -5.1092 -1.4970 5.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9310 -128.2332 -108.3476 10.6986 -4.6765 0.1777

JOB |

Energies

Energy Value Units
SCF Done: -1224.74405493 Eh
Zero-point correction 0.212599 Eh
Thermal correction to Energy 0.228781 Eh
Thermal correction to Enthalpy 0.229725 Eh
Thermal correction to Gibbs Free Energy 0.167688 Eh
Sum of electronic and zero-point Energies -1224.531456 Eh
Sum of electronic and thermal Energies -1224.515274 Eh
Sum of electronic and thermal Enthalpies -1224.514330 Eh
Sum of electronic and thermal Free Energies -1224.576367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8189 -4.9549 1.4181 5.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4072 -126.0581 -108.1694 -16.7913 -4.6017 0.1525

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