GENERAL INFO

Title: 000003947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 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: -1650.03858530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1395 1.8464 1.5298 2.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7962 -181.9024 -177.5895 1.9876 -1.6828 1.5545

JOB |

Energies

Energy Value Units
SCF Done: -1650.03858778 Eh
Zero-point correction 0.464737 Eh
Thermal correction to Energy 0.491777 Eh
Thermal correction to Enthalpy 0.492721 Eh
Thermal correction to Gibbs Free Energy 0.404531 Eh
Sum of electronic and zero-point Energies -1649.573851 Eh
Sum of electronic and thermal Energies -1649.546811 Eh
Sum of electronic and thermal Enthalpies -1649.545867 Eh
Sum of electronic and thermal Free Energies -1649.634057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2004 0.0068 -2.3937 2.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1745 -182.0491 -178.6973 -4.1796 2.7094 2.9060

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