GENERAL INFO

Title: 000024397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 3 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: -1277.14011080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8800 2.6891 -0.1575 3.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1135 -118.3430 -120.3922 13.9263 1.1180 3.0114

JOB |

Energies

Energy Value Units
SCF Done: -1277.14011911 Eh
Zero-point correction 0.239519 Eh
Thermal correction to Energy 0.255969 Eh
Thermal correction to Enthalpy 0.256913 Eh
Thermal correction to Gibbs Free Energy 0.195167 Eh
Sum of electronic and zero-point Energies -1276.900600 Eh
Sum of electronic and thermal Energies -1276.884150 Eh
Sum of electronic and thermal Enthalpies -1276.883206 Eh
Sum of electronic and thermal Free Energies -1276.944952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3140 3.2620 0.2197 3.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7537 -100.1329 -120.5307 -5.0786 -1.3892 -2.5594

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