GENERAL INFO

Title: 000081990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 O 2
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: -1149.61494379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3081 -1.4313 1.2957 2.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8036 -97.9826 -106.4718 4.2558 -3.7385 -0.8358

JOB |

Energies

Energy Value Units
SCF Done: -1149.61490102 Eh
Zero-point correction 0.209314 Eh
Thermal correction to Energy 0.223249 Eh
Thermal correction to Enthalpy 0.224194 Eh
Thermal correction to Gibbs Free Energy 0.167380 Eh
Sum of electronic and zero-point Energies -1149.405587 Eh
Sum of electronic and thermal Energies -1149.391652 Eh
Sum of electronic and thermal Enthalpies -1149.390707 Eh
Sum of electronic and thermal Free Energies -1149.447521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1488 -1.7457 -1.0353 2.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2565 -97.7476 -106.4976 -4.5821 -0.3207 -1.8834

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