GENERAL INFO

Title: 000054726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 N 2 O 2
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: -1297.03157824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9104 -1.5080 0.7356 3.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3600 -122.7208 -121.6773 7.0128 0.6152 -5.4529

JOB |

Energies

Energy Value Units
SCF Done: -1297.03162085 Eh
Zero-point correction 0.225924 Eh
Thermal correction to Energy 0.242728 Eh
Thermal correction to Enthalpy 0.243672 Eh
Thermal correction to Gibbs Free Energy 0.176824 Eh
Sum of electronic and zero-point Energies -1296.805697 Eh
Sum of electronic and thermal Energies -1296.788893 Eh
Sum of electronic and thermal Enthalpies -1296.787949 Eh
Sum of electronic and thermal Free Energies -1296.854797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9314 -1.2860 1.0190 3.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6576 -123.7565 -120.0213 7.7567 -0.2247 -4.9557

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