GENERAL INFO

Title: 000033476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 1 N 2 O 2
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: -1532.52743460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9555 0.9039 -4.2693 4.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7577 -172.1713 -162.1910 1.2777 6.6808 15.7915

JOB |

Energies

Energy Value Units
SCF Done: -1532.52745390 Eh
Zero-point correction 0.393894 Eh
Thermal correction to Energy 0.418588 Eh
Thermal correction to Enthalpy 0.419532 Eh
Thermal correction to Gibbs Free Energy 0.336238 Eh
Sum of electronic and zero-point Energies -1532.133560 Eh
Sum of electronic and thermal Energies -1532.108866 Eh
Sum of electronic and thermal Enthalpies -1532.107922 Eh
Sum of electronic and thermal Free Energies -1532.191215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5602 0.1259 -4.1840 4.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5922 -153.9067 -160.1630 16.5080 -7.7918 14.6866

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