GENERAL INFO

Title: 000209504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 Cl 1 N 6 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: -1828.84147292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0357 -3.2738 -1.6248 3.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6294 -185.4181 -183.4771 9.7788 -15.8659 -4.4285

JOB |

Energies

Energy Value Units
SCF Done: -1828.84146535 Eh
Zero-point correction 0.465673 Eh
Thermal correction to Energy 0.495531 Eh
Thermal correction to Enthalpy 0.496475 Eh
Thermal correction to Gibbs Free Energy 0.400787 Eh
Sum of electronic and zero-point Energies -1828.375792 Eh
Sum of electronic and thermal Energies -1828.345935 Eh
Sum of electronic and thermal Enthalpies -1828.344991 Eh
Sum of electronic and thermal Free Energies -1828.440679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9039 3.2919 -1.6673 3.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8747 -186.0603 -181.9084 11.0099 14.4022 4.2289

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