GENERAL INFO

Title: 000240149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClO3
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: -1229.51289769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4678 -2.3129 2.3273 3.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2819 -120.7767 -114.1071 -6.5948 -6.1303 7.1050

JOB |

Energies

Energy Value Units
SCF Done: -1229.51288119 Eh
Zero-point correction 0.302617 Eh
Thermal correction to Energy 0.320303 Eh
Thermal correction to Enthalpy 0.321247 Eh
Thermal correction to Gibbs Free Energy 0.255192 Eh
Sum of electronic and zero-point Energies -1229.210264 Eh
Sum of electronic and thermal Energies -1229.192578 Eh
Sum of electronic and thermal Enthalpies -1229.191634 Eh
Sum of electronic and thermal Free Energies -1229.257689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5054 -2.0542 2.5371 3.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8265 -118.2063 -115.2630 -8.1257 -4.8150 7.3302

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