GENERAL INFO

Title: 000037788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Cl 1 N 1 O 5
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: -1621.81479410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5010 1.1579 0.6452 2.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9003 -149.9282 -158.0231 -5.2975 6.1921 1.5958

JOB |

Energies

Energy Value Units
SCF Done: -1621.81479830 Eh
Zero-point correction 0.288451 Eh
Thermal correction to Energy 0.311534 Eh
Thermal correction to Enthalpy 0.312479 Eh
Thermal correction to Gibbs Free Energy 0.232267 Eh
Sum of electronic and zero-point Energies -1621.526347 Eh
Sum of electronic and thermal Energies -1621.503264 Eh
Sum of electronic and thermal Enthalpies -1621.502320 Eh
Sum of electronic and thermal Free Energies -1621.582531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4732 1.1373 0.7394 2.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8898 -149.9446 -157.4703 -5.2516 6.5913 1.3789

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