GENERAL INFO

Title: 000230821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135482
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: -1190.28872745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0047 -1.4023 1.9445 3.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6558 -95.3919 -113.7514 0.4116 0.8432 -2.6638

JOB |

Energies

Energy Value Units
SCF Done: -1190.28869783 Eh
Zero-point correction 0.273103 Eh
Thermal correction to Energy 0.291377 Eh
Thermal correction to Enthalpy 0.292321 Eh
Thermal correction to Gibbs Free Energy 0.223484 Eh
Sum of electronic and zero-point Energies -1190.015594 Eh
Sum of electronic and thermal Energies -1189.997321 Eh
Sum of electronic and thermal Enthalpies -1189.996377 Eh
Sum of electronic and thermal Free Energies -1190.065214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0129 1.7610 -1.6115 3.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0953 -94.7369 -114.0087 0.0200 -0.1576 -0.4901

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