GENERAL INFO

Title: 000035929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Cl 1 N 2 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: -1303.02759888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7316 0.6468 1.0119 1.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7397 -122.7650 -129.4956 -0.7069 -5.0573 0.5841

JOB |

Energies

Energy Value Units
SCF Done: -1303.02758147 Eh
Zero-point correction 0.337229 Eh
Thermal correction to Energy 0.357952 Eh
Thermal correction to Enthalpy 0.358896 Eh
Thermal correction to Gibbs Free Energy 0.284618 Eh
Sum of electronic and zero-point Energies -1302.690353 Eh
Sum of electronic and thermal Energies -1302.669629 Eh
Sum of electronic and thermal Enthalpies -1302.668685 Eh
Sum of electronic and thermal Free Energies -1302.742963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7790 -0.3408 1.1201 1.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2474 -123.5222 -128.5075 1.0713 5.9678 -2.3168

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