GENERAL INFO

Title: 000177029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 O 1
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: -1074.45773069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7612 -1.7979 -0.0137 3.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7187 -83.0959 -107.8832 -9.2945 -0.0038 0.1593

JOB |

Energies

Energy Value Units
SCF Done: -1074.45773812 Eh
Zero-point correction 0.204949 Eh
Thermal correction to Energy 0.218911 Eh
Thermal correction to Enthalpy 0.219855 Eh
Thermal correction to Gibbs Free Energy 0.162155 Eh
Sum of electronic and zero-point Energies -1074.252789 Eh
Sum of electronic and thermal Energies -1074.238827 Eh
Sum of electronic and thermal Enthalpies -1074.237883 Eh
Sum of electronic and thermal Free Energies -1074.295583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7879 1.7560 -0.0061 3.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9120 -83.3488 -107.8835 10.5278 -0.0527 0.0003

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