GENERAL INFO

Title: 000237495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClNO2
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: -1319.07082910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8238 -3.4033 -0.9674 3.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4181 -140.7506 -128.3919 -13.0742 -4.8145 -6.5604

JOB |

Energies

Energy Value Units
SCF Done: -1319.07086049 Eh
Zero-point correction 0.244650 Eh
Thermal correction to Energy 0.262167 Eh
Thermal correction to Enthalpy 0.263111 Eh
Thermal correction to Gibbs Free Energy 0.196376 Eh
Sum of electronic and zero-point Energies -1318.826210 Eh
Sum of electronic and thermal Energies -1318.808694 Eh
Sum of electronic and thermal Enthalpies -1318.807749 Eh
Sum of electronic and thermal Free Energies -1318.874484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9259 -3.4687 0.3263 3.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2608 -140.3839 -126.4386 14.5807 -2.8843 3.7357

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