GENERAL INFO

Title: 000261519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClN
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: -1054.59243344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8693 3.0082 -2.2312 3.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6892 -99.4683 -102.6137 -0.8902 1.5818 -5.5440

JOB |

Energies

Energy Value Units
SCF Done: -1054.59243949 Eh
Zero-point correction 0.216944 Eh
Thermal correction to Energy 0.231134 Eh
Thermal correction to Enthalpy 0.232078 Eh
Thermal correction to Gibbs Free Energy 0.173753 Eh
Sum of electronic and zero-point Energies -1054.375495 Eh
Sum of electronic and thermal Energies -1054.361306 Eh
Sum of electronic and thermal Enthalpies -1054.360361 Eh
Sum of electronic and thermal Free Energies -1054.418687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3464 3.6019 0.0185 3.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8213 -92.5765 -106.8194 -2.9475 0.1305 0.0385

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