GENERAL INFO

Title: 000241464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146488
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: -1168.99388080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7837 0.5521 1.5900 2.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1325 -105.0283 -112.2780 7.9434 4.9873 -4.1634

JOB |

Energies

Energy Value Units
SCF Done: -1168.99387791 Eh
Zero-point correction 0.251393 Eh
Thermal correction to Energy 0.266908 Eh
Thermal correction to Enthalpy 0.267852 Eh
Thermal correction to Gibbs Free Energy 0.207004 Eh
Sum of electronic and zero-point Energies -1168.742485 Eh
Sum of electronic and thermal Energies -1168.726970 Eh
Sum of electronic and thermal Enthalpies -1168.726026 Eh
Sum of electronic and thermal Free Energies -1168.786874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9836 0.6539 1.2845 2.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4090 -104.9823 -109.4496 7.1140 2.4179 -4.1545

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