GENERAL INFO

Title: 000118048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1149.34207703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2882 2.3841 -2.9296 5.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4811 -104.9276 -98.9635 -4.6941 2.1922 -0.2459

JOB |

Energies

Energy Value Units
SCF Done: -1149.34203313 Eh
Zero-point correction 0.277256 Eh
Thermal correction to Energy 0.294344 Eh
Thermal correction to Enthalpy 0.295288 Eh
Thermal correction to Gibbs Free Energy 0.229688 Eh
Sum of electronic and zero-point Energies -1149.064777 Eh
Sum of electronic and thermal Energies -1149.047690 Eh
Sum of electronic and thermal Enthalpies -1149.046745 Eh
Sum of electronic and thermal Free Energies -1149.112345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9607 -2.6067 3.1902 5.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9965 -104.3803 -98.7797 4.3069 -2.2522 -0.3202

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