GENERAL INFO

Title: 000093753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 1 N 1 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: -1172.57793361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7957 -0.2772 -0.6202 3.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8040 -111.0214 -114.9121 4.3941 3.1442 4.6060

JOB |

Energies

Energy Value Units
SCF Done: -1172.57784383 Eh
Zero-point correction 0.319969 Eh
Thermal correction to Energy 0.336205 Eh
Thermal correction to Enthalpy 0.337149 Eh
Thermal correction to Gibbs Free Energy 0.276090 Eh
Sum of electronic and zero-point Energies -1172.257875 Eh
Sum of electronic and thermal Energies -1172.241639 Eh
Sum of electronic and thermal Enthalpies -1172.240694 Eh
Sum of electronic and thermal Free Energies -1172.301754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7947 0.0188 0.6901 3.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3493 -110.8250 -114.7521 -3.0870 -3.0760 4.9201

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