GENERAL INFO

Title: 000040665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -1096.44759296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2527 -0.5179 0.6923 2.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7151 -100.7175 -103.3441 3.4166 2.5015 -0.2375

JOB |

Energies

Energy Value Units
SCF Done: -1096.44756113 Eh
Zero-point correction 0.302463 Eh
Thermal correction to Energy 0.320396 Eh
Thermal correction to Enthalpy 0.321340 Eh
Thermal correction to Gibbs Free Energy 0.256757 Eh
Sum of electronic and zero-point Energies -1096.145098 Eh
Sum of electronic and thermal Energies -1096.127165 Eh
Sum of electronic and thermal Enthalpies -1096.126221 Eh
Sum of electronic and thermal Free Energies -1096.190804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3132 -0.3998 -0.5586 2.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1332 -101.0774 -103.0033 -4.0575 1.2529 0.1526

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