GENERAL INFO

Title: 000092414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 F 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: -1606.81169588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6618 -4.8788 1.1616 6.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2171 -139.1091 -147.3080 -4.8942 4.9074 -8.4871

JOB |

Energies

Energy Value Units
SCF Done: -1606.81163518 Eh
Zero-point correction 0.263667 Eh
Thermal correction to Energy 0.285606 Eh
Thermal correction to Enthalpy 0.286550 Eh
Thermal correction to Gibbs Free Energy 0.209871 Eh
Sum of electronic and zero-point Energies -1606.547968 Eh
Sum of electronic and thermal Energies -1606.526029 Eh
Sum of electronic and thermal Enthalpies -1606.525085 Eh
Sum of electronic and thermal Free Energies -1606.601765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9971 4.6443 0.5901 6.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5957 -135.6036 -148.9415 -3.9149 -3.1706 8.2268

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