GENERAL INFO

Title: 000134170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 1 N 8 O 4
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: -2011.00614533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6667 -3.8095 -2.1994 10.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9128 -204.0248 -197.4913 12.4316 47.1493 -0.4327

JOB |

Energies

Energy Value Units
SCF Done: -2011.00620067 Eh
Zero-point correction 0.433217 Eh
Thermal correction to Energy 0.466102 Eh
Thermal correction to Enthalpy 0.467046 Eh
Thermal correction to Gibbs Free Energy 0.360277 Eh
Sum of electronic and zero-point Energies -2010.572983 Eh
Sum of electronic and thermal Energies -2010.540099 Eh
Sum of electronic and thermal Enthalpies -2010.539155 Eh
Sum of electronic and thermal Free Energies -2010.645924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8494 -3.1717 2.3952 10.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9042 -200.7528 -199.4429 -7.4492 46.5851 -3.3230

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