GENERAL INFO

Title: 000126601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 Cl 2 N 1 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: -1750.88647688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9912 1.9947 2.1626 4.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1765 -148.5565 -144.0794 -11.2503 -14.3513 0.3375

JOB |

Energies

Energy Value Units
SCF Done: -1750.88645556 Eh
Zero-point correction 0.414020 Eh
Thermal correction to Energy 0.437062 Eh
Thermal correction to Enthalpy 0.438006 Eh
Thermal correction to Gibbs Free Energy 0.357270 Eh
Sum of electronic and zero-point Energies -1750.472436 Eh
Sum of electronic and thermal Energies -1750.449394 Eh
Sum of electronic and thermal Enthalpies -1750.448449 Eh
Sum of electronic and thermal Free Energies -1750.529186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1135 2.2146 -1.7332 4.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3283 -147.6518 -142.7224 10.7330 -9.6096 -2.0763

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