GENERAL INFO

Title: 000128893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1354.41848415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3623 -1.5431 2.7431 5.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5446 -140.9517 -127.0498 2.5265 1.3206 -7.1447

JOB |

Energies

Energy Value Units
SCF Done: -1354.41853151 Eh
Zero-point correction 0.271474 Eh
Thermal correction to Energy 0.290085 Eh
Thermal correction to Enthalpy 0.291029 Eh
Thermal correction to Gibbs Free Energy 0.220279 Eh
Sum of electronic and zero-point Energies -1354.147058 Eh
Sum of electronic and thermal Energies -1354.128447 Eh
Sum of electronic and thermal Enthalpies -1354.127503 Eh
Sum of electronic and thermal Free Energies -1354.198253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5480 -1.6337 2.3616 5.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6618 -137.8053 -129.5766 4.0892 0.5596 -9.6824

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