GENERAL INFO

Title: 000200849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 Cl 1 N 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: -1263.26904970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9097 0.8158 -1.2118 5.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5816 -119.8388 -128.5969 -13.4189 5.6591 -6.2067

JOB |

Energies

Energy Value Units
SCF Done: -1263.26904786 Eh
Zero-point correction 0.363504 Eh
Thermal correction to Energy 0.384182 Eh
Thermal correction to Enthalpy 0.385126 Eh
Thermal correction to Gibbs Free Energy 0.311564 Eh
Sum of electronic and zero-point Energies -1262.905543 Eh
Sum of electronic and thermal Energies -1262.884866 Eh
Sum of electronic and thermal Enthalpies -1262.883922 Eh
Sum of electronic and thermal Free Energies -1262.957484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9142 1.1620 0.8641 5.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7500 -116.8658 -131.7726 15.2179 0.3213 1.6444

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