GENERAL INFO

Title: 000254600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNO
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: -1130.94582212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4134 0.0881 -2.1318 2.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9209 -103.8143 -111.0150 -5.1603 -12.4577 -5.4211

JOB |

Energies

Energy Value Units
SCF Done: -1130.94580665 Eh
Zero-point correction 0.247644 Eh
Thermal correction to Energy 0.261944 Eh
Thermal correction to Enthalpy 0.262889 Eh
Thermal correction to Gibbs Free Energy 0.205261 Eh
Sum of electronic and zero-point Energies -1130.698162 Eh
Sum of electronic and thermal Energies -1130.683862 Eh
Sum of electronic and thermal Enthalpies -1130.682918 Eh
Sum of electronic and thermal Free Energies -1130.740545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7025 0.3279 1.8819 2.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7630 -106.3819 -105.3779 7.6359 9.7833 -5.4148

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