GENERAL INFO

Title: 000006336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -1259.65138435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0581 0.8061 -0.9071 2.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8992 -136.0834 -133.8992 4.1502 -8.0062 5.6363

JOB |

Energies

Energy Value Units
SCF Done: -1259.65134710 Eh
Zero-point correction 0.292573 Eh
Thermal correction to Energy 0.312222 Eh
Thermal correction to Enthalpy 0.313166 Eh
Thermal correction to Gibbs Free Energy 0.241634 Eh
Sum of electronic and zero-point Energies -1259.358774 Eh
Sum of electronic and thermal Energies -1259.339125 Eh
Sum of electronic and thermal Enthalpies -1259.338181 Eh
Sum of electronic and thermal Free Energies -1259.409713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0954 -0.5497 -1.0073 2.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5229 -137.2873 -134.5321 -0.9221 -3.6324 9.2331

Report data Creative Commons License
This HTML file Creative Commons License