GENERAL INFO

Title: 000064448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1444.94323452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5643 -2.7103 -0.6592 2.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7088 -152.6522 -160.1152 2.7159 -0.8176 1.3219

JOB |

Energies

Energy Value Units
SCF Done: -1444.94322280 Eh
Zero-point correction 0.471259 Eh
Thermal correction to Energy 0.493812 Eh
Thermal correction to Enthalpy 0.494757 Eh
Thermal correction to Gibbs Free Energy 0.418812 Eh
Sum of electronic and zero-point Energies -1444.471963 Eh
Sum of electronic and thermal Energies -1444.449410 Eh
Sum of electronic and thermal Enthalpies -1444.448466 Eh
Sum of electronic and thermal Free Energies -1444.524411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4406 2.3161 -1.5939 2.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3816 -153.7010 -158.4997 1.2521 -0.2357 -3.3071

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