GENERAL INFO

Title: 000045852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1171.27868939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0364 -0.8715 0.3428 2.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8048 -109.6990 -114.8468 9.4342 0.9811 1.5103

JOB |

Energies

Energy Value Units
SCF Done: -1171.27870123 Eh
Zero-point correction 0.291511 Eh
Thermal correction to Energy 0.309980 Eh
Thermal correction to Enthalpy 0.310924 Eh
Thermal correction to Gibbs Free Energy 0.244222 Eh
Sum of electronic and zero-point Energies -1170.987190 Eh
Sum of electronic and thermal Energies -1170.968721 Eh
Sum of electronic and thermal Enthalpies -1170.967777 Eh
Sum of electronic and thermal Free Energies -1171.034479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0575 -0.8573 0.2393 2.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8743 -109.4952 -114.8079 9.2024 0.9475 1.4238

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