GENERAL INFO

Title: 000239677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO3
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: -1316.88170580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9433 -3.9541 -0.2687 4.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1593 -133.3930 -124.1968 -10.3969 -3.9033 -5.5546

JOB |

Energies

Energy Value Units
SCF Done: -1316.88169238 Eh
Zero-point correction 0.214224 Eh
Thermal correction to Energy 0.231055 Eh
Thermal correction to Enthalpy 0.231999 Eh
Thermal correction to Gibbs Free Energy 0.166431 Eh
Sum of electronic and zero-point Energies -1316.667469 Eh
Sum of electronic and thermal Energies -1316.650637 Eh
Sum of electronic and thermal Enthalpies -1316.649693 Eh
Sum of electronic and thermal Free Energies -1316.715261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0840 -3.8524 0.5455 4.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6216 -132.4683 -122.2409 -12.8358 -3.2285 -3.3177

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