GENERAL INFO

Title: 000091612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 1 N 4 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: -1486.34984515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1251 5.4275 -1.0214 6.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0415 -150.0065 -148.7996 -12.7311 -13.6841 8.2240

JOB |

Energies

Energy Value Units
SCF Done: -1486.34982240 Eh
Zero-point correction 0.325998 Eh
Thermal correction to Energy 0.350278 Eh
Thermal correction to Enthalpy 0.351222 Eh
Thermal correction to Gibbs Free Energy 0.268714 Eh
Sum of electronic and zero-point Energies -1486.023824 Eh
Sum of electronic and thermal Energies -1485.999544 Eh
Sum of electronic and thermal Enthalpies -1485.998600 Eh
Sum of electronic and thermal Free Energies -1486.081109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1628 4.9012 2.4841 6.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1600 -146.8831 -152.5602 15.6506 -10.0448 -7.3453

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