GENERAL INFO

Title: 000249390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO2
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: -1241.79739758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5329 7.7969 -0.0099 8.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5706 -116.6716 -119.2677 10.8053 -0.0080 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1241.79741434 Eh
Zero-point correction 0.209889 Eh
Thermal correction to Energy 0.225106 Eh
Thermal correction to Enthalpy 0.226050 Eh
Thermal correction to Gibbs Free Energy 0.166413 Eh
Sum of electronic and zero-point Energies -1241.587526 Eh
Sum of electronic and thermal Energies -1241.572308 Eh
Sum of electronic and thermal Enthalpies -1241.571364 Eh
Sum of electronic and thermal Free Energies -1241.631001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7358 7.7017 -0.0002 8.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8436 -116.2722 -119.2680 -12.7890 0.0010 0.0008

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