GENERAL INFO

Title: 000063184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 N 2 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: -1374.35996206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9388 1.3729 0.7446 1.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6542 -151.5577 -130.7258 6.1257 4.2356 0.7355

JOB |

Energies

Energy Value Units
SCF Done: -1374.35999004 Eh
Zero-point correction 0.259957 Eh
Thermal correction to Energy 0.278511 Eh
Thermal correction to Enthalpy 0.279456 Eh
Thermal correction to Gibbs Free Energy 0.209969 Eh
Sum of electronic and zero-point Energies -1374.100033 Eh
Sum of electronic and thermal Energies -1374.081479 Eh
Sum of electronic and thermal Enthalpies -1374.080534 Eh
Sum of electronic and thermal Free Energies -1374.150021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7367 -1.5246 -0.6737 1.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4084 -149.9721 -130.6629 -9.4275 -3.7900 2.9463

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