GENERAL INFO

Title: 000060708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 F 1 N 2 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: -1318.17295891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6418 -1.5125 -3.3121 5.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9354 -107.4481 -103.4891 15.7122 10.6174 5.1732

JOB |

Energies

Energy Value Units
SCF Done: -1318.17294226 Eh
Zero-point correction 0.193298 Eh
Thermal correction to Energy 0.209023 Eh
Thermal correction to Enthalpy 0.209967 Eh
Thermal correction to Gibbs Free Energy 0.149178 Eh
Sum of electronic and zero-point Energies -1317.979644 Eh
Sum of electronic and thermal Energies -1317.963919 Eh
Sum of electronic and thermal Enthalpies -1317.962975 Eh
Sum of electronic and thermal Free Energies -1318.023765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1534 2.2399 3.5401 5.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6825 -103.9055 -102.0493 -6.8579 -10.8742 6.7478

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