GENERAL INFO

Title: 000063891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40327
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: -1277.20813478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4712 -1.1812 -1.4188 3.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4480 -127.3626 -116.9548 9.4056 10.5211 -4.2230

JOB |

Energies

Energy Value Units
SCF Done: -1277.20808449 Eh
Zero-point correction 0.240625 Eh
Thermal correction to Energy 0.256845 Eh
Thermal correction to Enthalpy 0.257790 Eh
Thermal correction to Gibbs Free Energy 0.194502 Eh
Sum of electronic and zero-point Energies -1276.967460 Eh
Sum of electronic and thermal Energies -1276.951239 Eh
Sum of electronic and thermal Enthalpies -1276.950295 Eh
Sum of electronic and thermal Free Energies -1277.013583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7580 1.1043 0.8300 3.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2743 -124.4411 -114.3994 -10.9090 -5.8908 1.5706

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