GENERAL INFO

Title: 000118579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1167.82608073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0816 -4.9940 1.9228 5.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7407 -115.3580 -108.5977 -0.5798 -0.3580 13.4297

JOB |

Energies

Energy Value Units
SCF Done: -1167.82600439 Eh
Zero-point correction 0.229651 Eh
Thermal correction to Energy 0.244208 Eh
Thermal correction to Enthalpy 0.245152 Eh
Thermal correction to Gibbs Free Energy 0.187448 Eh
Sum of electronic and zero-point Energies -1167.596353 Eh
Sum of electronic and thermal Energies -1167.581796 Eh
Sum of electronic and thermal Enthalpies -1167.580852 Eh
Sum of electronic and thermal Free Energies -1167.638557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7414 -5.1900 1.0770 5.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1600 -117.0984 -104.2386 -2.5708 1.1520 10.8250

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