GENERAL INFO

Title: 000269135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163862
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: -1169.03023592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6959 1.2963 -2.8940 3.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6808 -109.2305 -109.7974 -9.7055 -22.8057 1.1805

JOB |

Energies

Energy Value Units
SCF Done: -1169.03027204 Eh
Zero-point correction 0.249748 Eh
Thermal correction to Energy 0.265610 Eh
Thermal correction to Enthalpy 0.266555 Eh
Thermal correction to Gibbs Free Energy 0.203282 Eh
Sum of electronic and zero-point Energies -1168.780524 Eh
Sum of electronic and thermal Energies -1168.764662 Eh
Sum of electronic and thermal Enthalpies -1168.763717 Eh
Sum of electronic and thermal Free Energies -1168.826990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5005 -0.8803 3.1473 3.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4142 -105.8735 -109.8224 20.7903 -12.0553 -1.3549

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