GENERAL INFO

Title: 000043410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29292
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: -1170.43653019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9224 0.6157 1.3025 3.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6554 -109.0446 -104.5490 -5.1304 -1.6592 -2.9453

JOB |

Energies

Energy Value Units
SCF Done: -1170.43660132 Eh
Zero-point correction 0.283377 Eh
Thermal correction to Energy 0.302360 Eh
Thermal correction to Enthalpy 0.303304 Eh
Thermal correction to Gibbs Free Energy 0.234831 Eh
Sum of electronic and zero-point Energies -1170.153225 Eh
Sum of electronic and thermal Energies -1170.134241 Eh
Sum of electronic and thermal Enthalpies -1170.133297 Eh
Sum of electronic and thermal Free Energies -1170.201770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9154 -0.9140 1.1299 3.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2888 -108.4806 -104.5240 -4.3810 2.6455 3.0031

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