GENERAL INFO

Title: 000035930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24114
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: -1303.02904576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1487 1.1370 -1.6672 2.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1349 -121.7064 -131.6815 -5.9061 -1.4261 0.1580

JOB |

Energies

Energy Value Units
SCF Done: -1303.02896178 Eh
Zero-point correction 0.336853 Eh
Thermal correction to Energy 0.357487 Eh
Thermal correction to Enthalpy 0.358431 Eh
Thermal correction to Gibbs Free Energy 0.284742 Eh
Sum of electronic and zero-point Energies -1302.692109 Eh
Sum of electronic and thermal Energies -1302.671475 Eh
Sum of electronic and thermal Enthalpies -1302.670531 Eh
Sum of electronic and thermal Free Energies -1302.744220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1282 0.6406 -1.9150 2.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3309 -120.9836 -131.5808 -6.8566 -0.7827 -2.2840

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