GENERAL INFO

Title: 000223476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131784
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: -1149.62588820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7679 -0.1156 0.0507 0.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2886 -108.7848 -107.0932 -6.5159 -6.8000 2.0113

JOB |

Energies

Energy Value Units
SCF Done: -1149.62589469 Eh
Zero-point correction 0.208575 Eh
Thermal correction to Energy 0.222997 Eh
Thermal correction to Enthalpy 0.223941 Eh
Thermal correction to Gibbs Free Energy 0.164846 Eh
Sum of electronic and zero-point Energies -1149.417319 Eh
Sum of electronic and thermal Energies -1149.402898 Eh
Sum of electronic and thermal Enthalpies -1149.401954 Eh
Sum of electronic and thermal Free Energies -1149.461049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7678 0.0995 0.0775 0.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0224 -103.5111 -110.2466 -11.6042 -0.4821 -0.2792

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