GENERAL INFO

Title: 000135039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 N 1 O 1
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: -1283.14787856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5425 0.5898 -0.1678 1.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9242 -115.7906 -136.4221 5.4295 -2.1534 -1.3716

JOB |

Energies

Energy Value Units
SCF Done: -1283.14786606 Eh
Zero-point correction 0.267275 Eh
Thermal correction to Energy 0.285089 Eh
Thermal correction to Enthalpy 0.286033 Eh
Thermal correction to Gibbs Free Energy 0.220025 Eh
Sum of electronic and zero-point Energies -1282.880591 Eh
Sum of electronic and thermal Energies -1282.862777 Eh
Sum of electronic and thermal Enthalpies -1282.861833 Eh
Sum of electronic and thermal Free Energies -1282.927841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5124 0.6779 0.0894 1.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3761 -115.3452 -136.5937 -6.4256 -0.2548 0.3040

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