GENERAL INFO

Title: 000057701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -1304.15428510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6101 2.5311 -1.5201 3.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6940 -133.3521 -126.8666 2.7314 -4.6375 -5.5219

JOB |

Energies

Energy Value Units
SCF Done: -1304.15432255 Eh
Zero-point correction 0.359221 Eh
Thermal correction to Energy 0.380796 Eh
Thermal correction to Enthalpy 0.381740 Eh
Thermal correction to Gibbs Free Energy 0.305477 Eh
Sum of electronic and zero-point Energies -1303.795101 Eh
Sum of electronic and thermal Energies -1303.773527 Eh
Sum of electronic and thermal Enthalpies -1303.772582 Eh
Sum of electronic and thermal Free Energies -1303.848846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9143 2.5042 1.4079 3.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4102 -131.3441 -127.3592 -3.5553 -3.7636 6.4296

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