GENERAL INFO

Title: 000158151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1269.72135609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7265 -1.7149 -1.8371 2.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7349 -120.6505 -128.5665 4.8658 2.7972 -4.6138

JOB |

Energies

Energy Value Units
SCF Done: -1269.72121648 Eh
Zero-point correction 0.333323 Eh
Thermal correction to Energy 0.355363 Eh
Thermal correction to Enthalpy 0.356308 Eh
Thermal correction to Gibbs Free Energy 0.277961 Eh
Sum of electronic and zero-point Energies -1269.387894 Eh
Sum of electronic and thermal Energies -1269.365853 Eh
Sum of electronic and thermal Enthalpies -1269.364909 Eh
Sum of electronic and thermal Free Energies -1269.443256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7562 -1.4249 2.0592 2.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4657 -119.2556 -129.6592 -4.1150 3.6064 3.0643

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