GENERAL INFO

Title: 000131364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 1 O 2
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: -1360.68287558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2335 3.2898 1.8048 5.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8495 -133.4548 -131.5518 -1.6401 -11.7367 -0.0822

JOB |

Energies

Energy Value Units
SCF Done: -1360.68275536 Eh
Zero-point correction 0.316000 Eh
Thermal correction to Energy 0.335967 Eh
Thermal correction to Enthalpy 0.336911 Eh
Thermal correction to Gibbs Free Energy 0.266570 Eh
Sum of electronic and zero-point Energies -1360.366756 Eh
Sum of electronic and thermal Energies -1360.346788 Eh
Sum of electronic and thermal Enthalpies -1360.345844 Eh
Sum of electronic and thermal Free Energies -1360.416185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7474 3.8035 -1.8712 5.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3852 -133.5841 -131.5051 5.7159 -12.1017 1.7388

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