GENERAL INFO

Title: 000053886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Cl 1 N 2 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: -1267.12093770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5745 -1.8971 -2.0198 2.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0109 -128.1124 -128.8659 4.1523 -4.7773 -3.2166

JOB |

Energies

Energy Value Units
SCF Done: -1267.12088454 Eh
Zero-point correction 0.361985 Eh
Thermal correction to Energy 0.381357 Eh
Thermal correction to Enthalpy 0.382301 Eh
Thermal correction to Gibbs Free Energy 0.313805 Eh
Sum of electronic and zero-point Energies -1266.758899 Eh
Sum of electronic and thermal Energies -1266.739527 Eh
Sum of electronic and thermal Enthalpies -1266.738583 Eh
Sum of electronic and thermal Free Energies -1266.807079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4285 0.6658 2.7172 2.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1580 -124.8281 -132.3968 -7.4508 -0.1088 -2.3370

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