GENERAL INFO

Title: 000177987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 1 F 2 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: -1165.80092805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5244 0.8832 0.3813 1.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0141 -68.9513 -67.6708 0.6199 0.6750 1.9144

JOB |

Energies

Energy Value Units
SCF Done: -1165.80092479 Eh
Zero-point correction 0.036724 Eh
Thermal correction to Energy 0.047833 Eh
Thermal correction to Enthalpy 0.048777 Eh
Thermal correction to Gibbs Free Energy -0.002768 Eh
Sum of electronic and zero-point Energies -1165.764201 Eh
Sum of electronic and thermal Energies -1165.753092 Eh
Sum of electronic and thermal Enthalpies -1165.752148 Eh
Sum of electronic and thermal Free Energies -1165.803692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3830 0.9365 -0.4207 1.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0270 -66.4868 -70.2562 0.7982 -0.2414 0.5418

Report data Creative Commons License
This HTML file Creative Commons License