GENERAL INFO

Title: 000018697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 1 N 3
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: -1397.08367423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3519 -1.0509 3.2310 4.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7264 -149.8106 -143.6558 -8.0969 -5.6222 11.3175

JOB |

Energies

Energy Value Units
SCF Done: -1397.08355274 Eh
Zero-point correction 0.355118 Eh
Thermal correction to Energy 0.374656 Eh
Thermal correction to Enthalpy 0.375600 Eh
Thermal correction to Gibbs Free Energy 0.305531 Eh
Sum of electronic and zero-point Energies -1396.728435 Eh
Sum of electronic and thermal Energies -1396.708897 Eh
Sum of electronic and thermal Enthalpies -1396.707953 Eh
Sum of electronic and thermal Free Energies -1396.778022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3038 -1.2176 3.2069 4.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0255 -147.7550 -143.8167 -6.8333 -2.7264 12.1131

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