GENERAL INFO

Title: 000274217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClNO2
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: -1282.15769735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2505 4.2616 4.0701 5.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4379 -116.8331 -122.8020 7.5149 5.7031 10.8489

JOB |

Energies

Energy Value Units
SCF Done: -1282.15773761 Eh
Zero-point correction 0.257129 Eh
Thermal correction to Energy 0.275822 Eh
Thermal correction to Enthalpy 0.276766 Eh
Thermal correction to Gibbs Free Energy 0.207861 Eh
Sum of electronic and zero-point Energies -1281.900609 Eh
Sum of electronic and thermal Energies -1281.881916 Eh
Sum of electronic and thermal Enthalpies -1281.880972 Eh
Sum of electronic and thermal Free Energies -1281.949877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5155 5.8754 -0.0439 5.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0699 -105.7522 -130.7989 8.7847 0.8563 -0.6362

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