GENERAL INFO

Title: 000121512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1802.58714610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4110 -1.1236 2.4231 5.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7343 -146.3195 -151.1207 -1.4307 -4.9319 -1.5883

JOB |

Energies

Energy Value Units
SCF Done: -1802.58716874 Eh
Zero-point correction 0.364079 Eh
Thermal correction to Energy 0.386665 Eh
Thermal correction to Enthalpy 0.387609 Eh
Thermal correction to Gibbs Free Energy 0.308442 Eh
Sum of electronic and zero-point Energies -1802.223090 Eh
Sum of electronic and thermal Energies -1802.200503 Eh
Sum of electronic and thermal Enthalpies -1802.199559 Eh
Sum of electronic and thermal Free Energies -1802.278727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4899 0.4124 2.5019 5.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4423 -147.6634 -149.1547 -2.3824 4.3086 2.4646

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