GENERAL INFO

Title: 000163755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 Br 1 F 7 N 2 O 3
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: -1429.35696409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9178 1.7667 0.1493 2.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9980 -140.2685 -139.8564 -3.2118 -0.3865 -0.0265

JOB |

Energies

Energy Value Units
SCF Done: -1429.35693198 Eh
Zero-point correction 0.141068 Eh
Thermal correction to Energy 0.162609 Eh
Thermal correction to Enthalpy 0.163553 Eh
Thermal correction to Gibbs Free Energy 0.086548 Eh
Sum of electronic and zero-point Energies -1429.215864 Eh
Sum of electronic and thermal Energies -1429.194323 Eh
Sum of electronic and thermal Enthalpies -1429.193379 Eh
Sum of electronic and thermal Free Energies -1429.270384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8455 1.8487 -0.0135 2.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2266 -141.5923 -139.8544 -0.9755 0.0346 0.0238

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