GENERAL INFO

Title: 000005724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Br 1 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: -1636.64570445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1977 1.2876 -0.9327 2.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3682 -172.1791 -161.2621 5.4652 4.5120 -1.6904

JOB |

Energies

Energy Value Units
SCF Done: -1636.64569376 Eh
Zero-point correction 0.251178 Eh
Thermal correction to Energy 0.274146 Eh
Thermal correction to Enthalpy 0.275090 Eh
Thermal correction to Gibbs Free Energy 0.194054 Eh
Sum of electronic and zero-point Energies -1636.394515 Eh
Sum of electronic and thermal Energies -1636.371548 Eh
Sum of electronic and thermal Enthalpies -1636.370604 Eh
Sum of electronic and thermal Free Energies -1636.451640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1818 -0.7443 -1.4299 2.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4426 -173.0755 -162.5138 7.5550 -3.3269 -1.3855

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