GENERAL INFO

Title: 000084495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 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: -1419.29220010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3490 3.1119 -0.9489 3.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3195 -146.0538 -157.9080 -14.5700 -5.6337 -2.0698

JOB |

Energies

Energy Value Units
SCF Done: -1419.29224062 Eh
Zero-point correction 0.386845 Eh
Thermal correction to Energy 0.407556 Eh
Thermal correction to Enthalpy 0.408500 Eh
Thermal correction to Gibbs Free Energy 0.337108 Eh
Sum of electronic and zero-point Energies -1418.905396 Eh
Sum of electronic and thermal Energies -1418.884685 Eh
Sum of electronic and thermal Enthalpies -1418.883741 Eh
Sum of electronic and thermal Free Energies -1418.955133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1960 -2.2047 -2.4094 3.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3412 -153.6352 -152.8443 -13.3558 -3.0802 5.6968

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