GENERAL INFO

Title: 000046175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 N 2 O 3
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: -1608.83213584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9036 2.6829 4.6858 6.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7269 -166.0793 -151.1837 7.6606 -4.4170 -9.3780

JOB |

Energies

Energy Value Units
SCF Done: -1608.83208948 Eh
Zero-point correction 0.420275 Eh
Thermal correction to Energy 0.446483 Eh
Thermal correction to Enthalpy 0.447427 Eh
Thermal correction to Gibbs Free Energy 0.360807 Eh
Sum of electronic and zero-point Energies -1608.411815 Eh
Sum of electronic and thermal Energies -1608.385606 Eh
Sum of electronic and thermal Enthalpies -1608.384662 Eh
Sum of electronic and thermal Free Energies -1608.471283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9644 0.9370 5.2836 6.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0857 -151.0270 -164.9699 8.0139 -2.5615 10.1713

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