GENERAL INFO

Title: 000052592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 1 N 1 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: -1245.35208471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8820 -3.1004 -1.1819 4.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5364 -128.6407 -122.1743 -17.2975 -5.9246 -2.8332

JOB |

Energies

Energy Value Units
SCF Done: -1245.35202353 Eh
Zero-point correction 0.276271 Eh
Thermal correction to Energy 0.293849 Eh
Thermal correction to Enthalpy 0.294793 Eh
Thermal correction to Gibbs Free Energy 0.230155 Eh
Sum of electronic and zero-point Energies -1245.075752 Eh
Sum of electronic and thermal Energies -1245.058175 Eh
Sum of electronic and thermal Enthalpies -1245.057231 Eh
Sum of electronic and thermal Free Energies -1245.121869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0340 -3.1792 -0.0013 4.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3873 -126.5947 -121.1145 19.5832 -0.0608 -0.2595

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