GENERAL INFO

Title: 000004768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 1 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: -1287.91972537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4274 -0.1650 -4.0596 4.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6391 -129.8327 -134.9693 1.8725 9.4988 -12.8643

JOB |

Energies

Energy Value Units
SCF Done: -1287.91963159 Eh
Zero-point correction 0.356186 Eh
Thermal correction to Energy 0.377214 Eh
Thermal correction to Enthalpy 0.378158 Eh
Thermal correction to Gibbs Free Energy 0.301583 Eh
Sum of electronic and zero-point Energies -1287.563445 Eh
Sum of electronic and thermal Energies -1287.542418 Eh
Sum of electronic and thermal Enthalpies -1287.541473 Eh
Sum of electronic and thermal Free Energies -1287.618048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4150 1.0730 3.9234 4.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1327 -135.2471 -127.8832 -3.5878 -8.3673 -11.1143

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