GENERAL INFO

Title: 000001355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2
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: -957.645485173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0152 -1.1927 0.5907 4.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1115 -78.8383 -88.7343 -8.3195 -3.5278 -1.5103

JOB |

Energies

Energy Value Units
SCF Done: -957.645507976 Eh
Zero-point correction 0.213968 Eh
Thermal correction to Energy 0.225618 Eh
Thermal correction to Enthalpy 0.226562 Eh
Thermal correction to Gibbs Free Energy 0.175429 Eh
Sum of electronic and zero-point Energies -957.431540 Eh
Sum of electronic and thermal Energies -957.419890 Eh
Sum of electronic and thermal Enthalpies -957.418946 Eh
Sum of electronic and thermal Free Energies -957.470079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1406 0.7842 -0.3725 4.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7942 -76.5997 -89.1131 6.3528 4.4648 -0.1446

Report data Creative Commons License
This HTML file Creative Commons License