GENERAL INFO

Title: 000156705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 N 1 O 3
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: -1395.33374473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8471 3.1250 0.4032 6.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5746 -133.4160 -135.3437 4.1119 2.7681 5.4403

JOB |

Energies

Energy Value Units
SCF Done: -1395.33376003 Eh
Zero-point correction 0.267567 Eh
Thermal correction to Energy 0.287626 Eh
Thermal correction to Enthalpy 0.288570 Eh
Thermal correction to Gibbs Free Energy 0.217127 Eh
Sum of electronic and zero-point Energies -1395.066193 Eh
Sum of electronic and thermal Energies -1395.046134 Eh
Sum of electronic and thermal Enthalpies -1395.045190 Eh
Sum of electronic and thermal Free Energies -1395.116633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1010 2.6183 0.1952 6.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9701 -131.5534 -135.5718 3.8512 1.8926 5.9113

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