GENERAL INFO

Title: 000035899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24125
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: -1303.03358821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2907 0.7720 -0.8708 1.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5947 -123.3683 -129.7831 0.7171 6.7556 0.0997

JOB |

Energies

Energy Value Units
SCF Done: -1303.03353022 Eh
Zero-point correction 0.337973 Eh
Thermal correction to Energy 0.357437 Eh
Thermal correction to Enthalpy 0.358381 Eh
Thermal correction to Gibbs Free Energy 0.289119 Eh
Sum of electronic and zero-point Energies -1302.695558 Eh
Sum of electronic and thermal Energies -1302.676093 Eh
Sum of electronic and thermal Enthalpies -1302.675149 Eh
Sum of electronic and thermal Free Energies -1302.744411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2381 -0.0721 -1.1733 1.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7238 -124.9444 -127.4195 5.9277 -6.2813 2.7587

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