GENERAL INFO

Title: 000033653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 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: -1230.49936252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4077 -1.5736 -0.7338 2.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0580 -119.1573 -115.0171 -4.0040 1.0262 -0.9549

JOB |

Energies

Energy Value Units
SCF Done: -1230.49927301 Eh
Zero-point correction 0.311505 Eh
Thermal correction to Energy 0.328702 Eh
Thermal correction to Enthalpy 0.329647 Eh
Thermal correction to Gibbs Free Energy 0.264793 Eh
Sum of electronic and zero-point Energies -1230.187768 Eh
Sum of electronic and thermal Energies -1230.170571 Eh
Sum of electronic and thermal Enthalpies -1230.169626 Eh
Sum of electronic and thermal Free Energies -1230.234480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3586 -1.7102 -0.4744 2.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4667 -118.5967 -114.8899 -3.6552 1.9523 -0.1242

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