GENERAL INFO

Title: 000000446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -1170.40688320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5183 -0.4110 -1.8490 2.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7716 -112.3547 -119.0219 0.7210 -10.7537 1.7440

JOB |

Energies

Energy Value Units
SCF Done: -1170.40686953 Eh
Zero-point correction 0.284137 Eh
Thermal correction to Energy 0.302831 Eh
Thermal correction to Enthalpy 0.303776 Eh
Thermal correction to Gibbs Free Energy 0.236002 Eh
Sum of electronic and zero-point Energies -1170.122732 Eh
Sum of electronic and thermal Energies -1170.104038 Eh
Sum of electronic and thermal Enthalpies -1170.103094 Eh
Sum of electronic and thermal Free Energies -1170.170867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1047 -1.1591 0.3484 2.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1661 -108.9431 -114.3410 12.5947 -7.0694 0.8713

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