GENERAL INFO

Title: 000236808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16ClNO
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: -1170.18065019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3524 0.0659 -0.7197 0.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0657 -108.2975 -109.3845 0.4536 -4.7586 -5.2264

JOB |

Energies

Energy Value Units
SCF Done: -1170.18061643 Eh
Zero-point correction 0.272521 Eh
Thermal correction to Energy 0.289490 Eh
Thermal correction to Enthalpy 0.290435 Eh
Thermal correction to Gibbs Free Energy 0.224204 Eh
Sum of electronic and zero-point Energies -1169.908095 Eh
Sum of electronic and thermal Energies -1169.891126 Eh
Sum of electronic and thermal Enthalpies -1169.890182 Eh
Sum of electronic and thermal Free Energies -1169.956412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3628 0.5248 0.4906 0.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8359 -103.6773 -113.8454 -3.4729 -2.6652 0.3383

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