GENERAL INFO

Title: 000247920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClNO5
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: -1315.02292888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1489 -0.8250 1.6742 2.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7998 -104.4162 -116.3685 6.7189 3.5980 -3.2357

JOB |

Energies

Energy Value Units
SCF Done: -1315.02291241 Eh
Zero-point correction 0.197290 Eh
Thermal correction to Energy 0.214993 Eh
Thermal correction to Enthalpy 0.215937 Eh
Thermal correction to Gibbs Free Energy 0.149355 Eh
Sum of electronic and zero-point Energies -1314.825622 Eh
Sum of electronic and thermal Energies -1314.807920 Eh
Sum of electronic and thermal Enthalpies -1314.806975 Eh
Sum of electronic and thermal Free Energies -1314.873557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2619 -0.9215 -1.5366 2.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8762 -105.7290 -116.8368 -4.8592 4.4945 1.5316

Report data Creative Commons License
This HTML file Creative Commons License