GENERAL INFO

Title: 000284393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO
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: -1168.95847882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9496 -0.7880 -2.9848 4.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4208 -107.9475 -111.3511 0.6954 2.0520 -2.2313

JOB |

Energies

Energy Value Units
SCF Done: -1168.95846440 Eh
Zero-point correction 0.248088 Eh
Thermal correction to Energy 0.265067 Eh
Thermal correction to Enthalpy 0.266011 Eh
Thermal correction to Gibbs Free Energy 0.201268 Eh
Sum of electronic and zero-point Energies -1168.710377 Eh
Sum of electronic and thermal Energies -1168.693398 Eh
Sum of electronic and thermal Enthalpies -1168.692454 Eh
Sum of electronic and thermal Free Energies -1168.757197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9552 -0.6311 -3.0161 4.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0299 -106.8455 -112.4289 -0.4987 -3.3886 -0.0021

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