GENERAL INFO

Title: 000260445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN2O
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: -1032.85239639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5237 -2.3080 -0.3942 2.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7900 -88.1642 -93.6808 8.1546 -3.2741 3.4195

JOB |

Energies

Energy Value Units
SCF Done: -1032.85241862 Eh
Zero-point correction 0.216284 Eh
Thermal correction to Energy 0.230494 Eh
Thermal correction to Enthalpy 0.231438 Eh
Thermal correction to Gibbs Free Energy 0.172982 Eh
Sum of electronic and zero-point Energies -1032.636135 Eh
Sum of electronic and thermal Energies -1032.621925 Eh
Sum of electronic and thermal Enthalpies -1032.620980 Eh
Sum of electronic and thermal Free Energies -1032.679437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7214 2.2180 0.5627 2.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1442 -87.7029 -93.1580 -9.9137 2.7230 3.3394

Report data Creative Commons License
This HTML file Creative Commons License