GENERAL INFO

Title: 000265491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15ClN2O
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: -1034.00537291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1625 1.5471 1.0817 2.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2302 -97.4412 -87.5213 6.8164 0.2122 0.7857

JOB |

Energies

Energy Value Units
SCF Done: -1034.00533404 Eh
Zero-point correction 0.240534 Eh
Thermal correction to Energy 0.253029 Eh
Thermal correction to Enthalpy 0.253973 Eh
Thermal correction to Gibbs Free Energy 0.199509 Eh
Sum of electronic and zero-point Energies -1033.764801 Eh
Sum of electronic and thermal Energies -1033.752305 Eh
Sum of electronic and thermal Enthalpies -1033.751361 Eh
Sum of electronic and thermal Free Energies -1033.805825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0992 1.5747 -1.1077 2.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6628 -97.2104 -87.5048 -7.9062 0.8672 -0.5230

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