GENERAL INFO

Title: 000241310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17ClO4
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: -1303.51903327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9965 -2.4708 -2.1125 3.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0153 -106.1650 -124.4652 3.9506 6.2647 -2.5016

JOB |

Energies

Energy Value Units
SCF Done: -1303.51903919 Eh
Zero-point correction 0.280962 Eh
Thermal correction to Energy 0.301729 Eh
Thermal correction to Enthalpy 0.302673 Eh
Thermal correction to Gibbs Free Energy 0.229284 Eh
Sum of electronic and zero-point Energies -1303.238077 Eh
Sum of electronic and thermal Energies -1303.217310 Eh
Sum of electronic and thermal Enthalpies -1303.216366 Eh
Sum of electronic and thermal Free Energies -1303.289755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4678 2.4652 1.8248 3.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6074 -109.0124 -124.0411 -6.2252 -5.0318 -5.8029

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