GENERAL INFO

Title: 000189368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 Cl 1 N 5
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: -1393.51869892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0595 -4.5780 2.2326 5.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0406 -154.3131 -139.2301 -11.5758 0.3937 4.5503

JOB |

Energies

Energy Value Units
SCF Done: -1393.51864512 Eh
Zero-point correction 0.368521 Eh
Thermal correction to Energy 0.390616 Eh
Thermal correction to Enthalpy 0.391560 Eh
Thermal correction to Gibbs Free Energy 0.313492 Eh
Sum of electronic and zero-point Energies -1393.150124 Eh
Sum of electronic and thermal Energies -1393.128029 Eh
Sum of electronic and thermal Enthalpies -1393.127085 Eh
Sum of electronic and thermal Free Energies -1393.205153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9270 -4.5115 -1.7319 5.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1179 -148.7565 -138.5066 14.5144 -0.1458 -2.2004

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