GENERAL INFO

Title: 000045513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 1 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: -1479.60619988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4381 -1.3523 0.8242 3.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2215 -144.9840 -155.6736 5.7993 -3.1786 5.5081

JOB |

Energies

Energy Value Units
SCF Done: -1479.60616719 Eh
Zero-point correction 0.420874 Eh
Thermal correction to Energy 0.446380 Eh
Thermal correction to Enthalpy 0.447324 Eh
Thermal correction to Gibbs Free Energy 0.363227 Eh
Sum of electronic and zero-point Energies -1479.185293 Eh
Sum of electronic and thermal Energies -1479.159788 Eh
Sum of electronic and thermal Enthalpies -1479.158843 Eh
Sum of electronic and thermal Free Energies -1479.242940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4913 1.2843 0.6998 3.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8597 -144.8156 -155.2412 4.8797 2.3297 -5.3686

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