GENERAL INFO

Title: 000259701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25ClN4O3
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: -1680.19186958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7089 11.1821 -0.4554 14.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8881 -179.0618 -166.5283 29.0539 -7.6308 -1.3520

JOB |

Energies

Energy Value Units
SCF Done: -1680.19185543 Eh
Zero-point correction 0.424048 Eh
Thermal correction to Energy 0.453032 Eh
Thermal correction to Enthalpy 0.453976 Eh
Thermal correction to Gibbs Free Energy 0.357862 Eh
Sum of electronic and zero-point Energies -1679.767808 Eh
Sum of electronic and thermal Energies -1679.738823 Eh
Sum of electronic and thermal Enthalpies -1679.737879 Eh
Sum of electronic and thermal Free Energies -1679.833994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1322 10.6395 2.1204 14.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0312 -179.2022 -166.9538 -28.9124 -11.4678 -1.6444

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