GENERAL INFO

Title: 000113247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 1 N 3 O 4
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: -1465.60417454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3200 -3.0285 0.7801 6.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7300 -146.9660 -141.3518 -9.7160 -8.9651 2.5478

JOB |

Energies

Energy Value Units
SCF Done: -1465.60409775 Eh
Zero-point correction 0.260844 Eh
Thermal correction to Energy 0.281128 Eh
Thermal correction to Enthalpy 0.282072 Eh
Thermal correction to Gibbs Free Energy 0.210504 Eh
Sum of electronic and zero-point Energies -1465.343253 Eh
Sum of electronic and thermal Energies -1465.322970 Eh
Sum of electronic and thermal Enthalpies -1465.322025 Eh
Sum of electronic and thermal Free Energies -1465.393594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2336 -2.8307 -1.6377 6.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4721 -146.3528 -141.7387 10.7177 -9.0215 -3.9444

Report data Creative Commons License
This HTML file Creative Commons License