GENERAL INFO

Title: 000122068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 3 O 1
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: -1394.92730564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4007 -4.1361 -0.0364 6.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2108 -125.5485 -145.5581 4.6322 2.6213 -5.1956

JOB |

Energies

Energy Value Units
SCF Done: -1394.92731225 Eh
Zero-point correction 0.321962 Eh
Thermal correction to Energy 0.343325 Eh
Thermal correction to Enthalpy 0.344269 Eh
Thermal correction to Gibbs Free Energy 0.269323 Eh
Sum of electronic and zero-point Energies -1394.605350 Eh
Sum of electronic and thermal Energies -1394.583987 Eh
Sum of electronic and thermal Enthalpies -1394.583043 Eh
Sum of electronic and thermal Free Energies -1394.657989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2210 -4.3193 -0.0002 6.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8703 -125.7298 -145.4750 -5.0163 2.5443 5.6476

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