GENERAL INFO

Title: 000202143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 1 O 1
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: -1095.25815206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6269 1.1063 -0.4034 2.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2631 -114.3563 -99.3262 -2.6668 -2.1474 1.4721

JOB |

Energies

Energy Value Units
SCF Done: -1095.25815609 Eh
Zero-point correction 0.284975 Eh
Thermal correction to Energy 0.300411 Eh
Thermal correction to Enthalpy 0.301356 Eh
Thermal correction to Gibbs Free Energy 0.241464 Eh
Sum of electronic and zero-point Energies -1094.973181 Eh
Sum of electronic and thermal Energies -1094.957745 Eh
Sum of electronic and thermal Enthalpies -1094.956800 Eh
Sum of electronic and thermal Free Energies -1095.016692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5891 -1.2183 0.3171 2.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3487 -114.2020 -99.1828 3.1408 1.5811 1.7729

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