GENERAL INFO

Title: 000067305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 N 1 O 3
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: -1433.49130968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5168 -8.0734 0.0725 8.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9009 -122.8153 -147.0227 19.0114 -0.8808 -2.2414

JOB |

Energies

Energy Value Units
SCF Done: -1433.49125811 Eh
Zero-point correction 0.276405 Eh
Thermal correction to Energy 0.296277 Eh
Thermal correction to Enthalpy 0.297221 Eh
Thermal correction to Gibbs Free Energy 0.226885 Eh
Sum of electronic and zero-point Energies -1433.214853 Eh
Sum of electronic and thermal Energies -1433.194981 Eh
Sum of electronic and thermal Enthalpies -1433.194037 Eh
Sum of electronic and thermal Free Energies -1433.264373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8611 7.9582 0.0328 8.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8651 -118.9453 -147.1018 16.4923 -0.0264 0.0158

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