GENERAL INFO

Title: 000228679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO3
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: -1190.28671240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.8111 3.8759 3.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7738 -94.8941 -111.0568 -5.1039 -0.2569 -2.6653

JOB |

Energies

Energy Value Units
SCF Done: -1190.28664267 Eh
Zero-point correction 0.272550 Eh
Thermal correction to Energy 0.291045 Eh
Thermal correction to Enthalpy 0.291989 Eh
Thermal correction to Gibbs Free Energy 0.222520 Eh
Sum of electronic and zero-point Energies -1190.014093 Eh
Sum of electronic and thermal Energies -1189.995598 Eh
Sum of electronic and thermal Enthalpies -1189.994654 Eh
Sum of electronic and thermal Free Energies -1190.064123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4380 -1.1948 -3.4909 3.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9360 -95.2594 -110.9320 3.7340 -4.3658 -3.6201

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