GENERAL INFO

Title: 000027571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 1 O 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: -1170.44243734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1536 -1.1758 -1.9621 2.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1694 -107.1085 -112.5330 -7.5814 -7.1309 4.9996

JOB |

Energies

Energy Value Units
SCF Done: -1170.44242014 Eh
Zero-point correction 0.284719 Eh
Thermal correction to Energy 0.302750 Eh
Thermal correction to Enthalpy 0.303694 Eh
Thermal correction to Gibbs Free Energy 0.238024 Eh
Sum of electronic and zero-point Energies -1170.157701 Eh
Sum of electronic and thermal Energies -1170.139670 Eh
Sum of electronic and thermal Enthalpies -1170.138726 Eh
Sum of electronic and thermal Free Energies -1170.204396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2424 -1.2411 -1.9122 2.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2864 -105.4131 -112.7322 -9.0200 -6.2707 5.4061

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