GENERAL INFO

Title: 000214550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17ClO2
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: -1153.22458501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0471 -0.3806 0.1469 0.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1015 -113.5795 -107.1601 -5.6250 4.1143 4.0672

JOB |

Energies

Energy Value Units
SCF Done: -1153.22453948 Eh
Zero-point correction 0.278362 Eh
Thermal correction to Energy 0.294673 Eh
Thermal correction to Enthalpy 0.295617 Eh
Thermal correction to Gibbs Free Energy 0.231212 Eh
Sum of electronic and zero-point Energies -1152.946177 Eh
Sum of electronic and thermal Energies -1152.929867 Eh
Sum of electronic and thermal Enthalpies -1152.928923 Eh
Sum of electronic and thermal Free Energies -1152.993328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0220 -0.4090 0.0307 0.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0424 -114.5755 -105.1428 7.8738 1.4191 0.1265

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