GENERAL INFO

Title: 000224481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130994
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: -1129.75376449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4933 -3.6377 1.6823 4.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3473 -109.0429 -106.4211 0.3571 -3.1453 4.9500

JOB |

Energies

Energy Value Units
SCF Done: -1129.75376016 Eh
Zero-point correction 0.222635 Eh
Thermal correction to Energy 0.237311 Eh
Thermal correction to Enthalpy 0.238256 Eh
Thermal correction to Gibbs Free Energy 0.178293 Eh
Sum of electronic and zero-point Energies -1129.531125 Eh
Sum of electronic and thermal Energies -1129.516449 Eh
Sum of electronic and thermal Enthalpies -1129.515505 Eh
Sum of electronic and thermal Free Energies -1129.575467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2178 4.5047 0.7116 4.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1214 -107.7568 -102.4918 4.9327 4.6095 -0.7008

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