GENERAL INFO

Title: 000153761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 2 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: -1853.07204916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4180 -1.5710 1.5458 2.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7930 -157.6041 -149.9405 1.6744 0.1985 8.0621

JOB |

Energies

Energy Value Units
SCF Done: -1853.07215145 Eh
Zero-point correction 0.291705 Eh
Thermal correction to Energy 0.312483 Eh
Thermal correction to Enthalpy 0.313427 Eh
Thermal correction to Gibbs Free Energy 0.239730 Eh
Sum of electronic and zero-point Energies -1852.780446 Eh
Sum of electronic and thermal Energies -1852.759669 Eh
Sum of electronic and thermal Enthalpies -1852.758725 Eh
Sum of electronic and thermal Free Energies -1852.832422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6694 -1.7318 1.0381 2.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4960 -159.3018 -146.0873 5.8613 -0.4924 4.4052

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