GENERAL INFO

Title: 000259122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15ClN2O2
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: -1071.04976253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2333 -0.3155 0.2761 3.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6997 -103.6643 -87.1214 -0.1405 -1.6153 -0.5393

JOB |

Energies

Energy Value Units
SCF Done: -1071.04977760 Eh
Zero-point correction 0.236201 Eh
Thermal correction to Energy 0.250902 Eh
Thermal correction to Enthalpy 0.251846 Eh
Thermal correction to Gibbs Free Energy 0.192034 Eh
Sum of electronic and zero-point Energies -1070.813577 Eh
Sum of electronic and thermal Energies -1070.798876 Eh
Sum of electronic and thermal Enthalpies -1070.797931 Eh
Sum of electronic and thermal Free Energies -1070.857743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2353 0.1400 0.3790 3.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3613 -103.4856 -87.1968 -0.1283 1.2073 1.5126

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