GENERAL INFO

Title: 000057956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 2 N 2 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: -1801.43028747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9301 0.2447 2.7236 4.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2269 -165.1747 -148.8656 -7.3817 19.3933 -9.8249

JOB |

Energies

Energy Value Units
SCF Done: -1801.43021812 Eh
Zero-point correction 0.342417 Eh
Thermal correction to Energy 0.365209 Eh
Thermal correction to Enthalpy 0.366153 Eh
Thermal correction to Gibbs Free Energy 0.283932 Eh
Sum of electronic and zero-point Energies -1801.087801 Eh
Sum of electronic and thermal Energies -1801.065009 Eh
Sum of electronic and thermal Enthalpies -1801.064065 Eh
Sum of electronic and thermal Free Energies -1801.146286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8528 -0.6154 -2.7461 4.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0277 -167.4090 -145.6337 3.5858 -21.9432 -7.0675

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