GENERAL INFO

Title: 000051484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 1 N 3 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: -1511.45829390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4053 -3.0909 1.1532 3.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0737 -156.3427 -159.8698 9.8319 9.1372 3.6660

JOB |

Energies

Energy Value Units
SCF Done: -1511.45828287 Eh
Zero-point correction 0.385769 Eh
Thermal correction to Energy 0.408189 Eh
Thermal correction to Enthalpy 0.409133 Eh
Thermal correction to Gibbs Free Energy 0.330680 Eh
Sum of electronic and zero-point Energies -1511.072514 Eh
Sum of electronic and thermal Energies -1511.050094 Eh
Sum of electronic and thermal Enthalpies -1511.049149 Eh
Sum of electronic and thermal Free Energies -1511.127603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1431 3.0553 -1.3017 3.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5243 -156.9688 -159.1214 -10.2777 -9.0103 2.9110

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