GENERAL INFO

Title: 000251915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClNO
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: -1092.85078490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6531 1.2705 0.1957 1.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4709 -115.4918 -94.2534 -1.9131 1.2258 0.1526

JOB |

Energies

Energy Value Units
SCF Done: -1092.85082457 Eh
Zero-point correction 0.235151 Eh
Thermal correction to Energy 0.251409 Eh
Thermal correction to Enthalpy 0.252353 Eh
Thermal correction to Gibbs Free Energy 0.189185 Eh
Sum of electronic and zero-point Energies -1092.615673 Eh
Sum of electronic and thermal Energies -1092.599416 Eh
Sum of electronic and thermal Enthalpies -1092.598471 Eh
Sum of electronic and thermal Free Energies -1092.661639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9889 1.0453 -0.0938 1.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5618 -114.2277 -94.8141 -8.1740 -0.2741 -2.7570

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