GENERAL INFO

Title: 000185057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 2 O 1
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: -1263.50919108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9442 -0.9396 1.3278 3.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1812 -129.6008 -120.3145 -2.8057 14.9373 0.7169

JOB |

Energies

Energy Value Units
SCF Done: -1263.50919970 Eh
Zero-point correction 0.292287 Eh
Thermal correction to Energy 0.312016 Eh
Thermal correction to Enthalpy 0.312960 Eh
Thermal correction to Gibbs Free Energy 0.240616 Eh
Sum of electronic and zero-point Energies -1263.216912 Eh
Sum of electronic and thermal Energies -1263.197184 Eh
Sum of electronic and thermal Enthalpies -1263.196239 Eh
Sum of electronic and thermal Free Energies -1263.268584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8758 1.3652 1.0864 3.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6838 -118.6195 -130.1614 16.8664 3.6971 0.3753

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