GENERAL INFO

Title: 000185484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 N 1 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: -1241.79106574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8291 -0.0203 -1.4684 5.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4346 -119.6823 -115.7587 -12.1071 -6.3146 4.2467

JOB |

Energies

Energy Value Units
SCF Done: -1241.79105864 Eh
Zero-point correction 0.210313 Eh
Thermal correction to Energy 0.225696 Eh
Thermal correction to Enthalpy 0.226640 Eh
Thermal correction to Gibbs Free Energy 0.165248 Eh
Sum of electronic and zero-point Energies -1241.580746 Eh
Sum of electronic and thermal Energies -1241.565362 Eh
Sum of electronic and thermal Enthalpies -1241.564418 Eh
Sum of electronic and thermal Free Energies -1241.625811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9384 -0.1651 1.0298 5.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8993 -119.1447 -115.0199 11.7979 -5.6245 -5.6055

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