GENERAL INFO

Title: 000197993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120639
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: -1828.84091477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1906 -5.0267 -0.4751 5.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1976 -193.7493 -177.5746 -4.7695 -8.7471 -6.3050

JOB |

Energies

Energy Value Units
SCF Done: -1828.84082109 Eh
Zero-point correction 0.465483 Eh
Thermal correction to Energy 0.495437 Eh
Thermal correction to Enthalpy 0.496381 Eh
Thermal correction to Gibbs Free Energy 0.399668 Eh
Sum of electronic and zero-point Energies -1828.375338 Eh
Sum of electronic and thermal Energies -1828.345384 Eh
Sum of electronic and thermal Enthalpies -1828.344440 Eh
Sum of electronic and thermal Free Energies -1828.441153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2419 -5.0324 -0.3806 5.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7591 -193.0295 -177.2239 -0.8920 -8.8111 -4.9201

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