GENERAL INFO

Title: 000295095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185735
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: -1169.03573700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1127 -1.8878 0.4564 1.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8642 -113.6990 -113.1403 0.7475 -9.8192 -2.0835

JOB |

Energies

Energy Value Units
SCF Done: -1169.03570169 Eh
Zero-point correction 0.249395 Eh
Thermal correction to Energy 0.266319 Eh
Thermal correction to Enthalpy 0.267263 Eh
Thermal correction to Gibbs Free Energy 0.202505 Eh
Sum of electronic and zero-point Energies -1168.786307 Eh
Sum of electronic and thermal Energies -1168.769383 Eh
Sum of electronic and thermal Enthalpies -1168.768439 Eh
Sum of electronic and thermal Free Energies -1168.833197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2938 1.5682 1.1138 1.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1734 -108.9818 -116.8830 -10.1670 3.8457 -0.4864

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