GENERAL INFO

Title: 000221846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO
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: -1129.77681012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9498 -2.0139 -1.6678 3.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6426 -108.8146 -105.1048 2.6208 -4.1830 3.6566

JOB |

Energies

Energy Value Units
SCF Done: -1129.77678917 Eh
Zero-point correction 0.222592 Eh
Thermal correction to Energy 0.237462 Eh
Thermal correction to Enthalpy 0.238406 Eh
Thermal correction to Gibbs Free Energy 0.178252 Eh
Sum of electronic and zero-point Energies -1129.554197 Eh
Sum of electronic and thermal Energies -1129.539327 Eh
Sum of electronic and thermal Enthalpies -1129.538383 Eh
Sum of electronic and thermal Free Energies -1129.598537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1063 2.3419 0.8477 3.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5510 -103.9913 -111.9758 -3.8210 1.2195 -0.1110

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