GENERAL INFO

Title: 000158444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Br 1 F 3 N 3 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: -1315.26989473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9633 -1.9366 -2.6331 4.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9884 -172.0316 -145.3590 -1.9470 0.4976 -2.1551

JOB |

Energies

Energy Value Units
SCF Done: -1315.26991240 Eh
Zero-point correction 0.216689 Eh
Thermal correction to Energy 0.239374 Eh
Thermal correction to Enthalpy 0.240319 Eh
Thermal correction to Gibbs Free Energy 0.161964 Eh
Sum of electronic and zero-point Energies -1315.053223 Eh
Sum of electronic and thermal Energies -1315.030538 Eh
Sum of electronic and thermal Enthalpies -1315.029594 Eh
Sum of electronic and thermal Free Energies -1315.107949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8964 3.6887 1.5040 4.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7474 -167.6196 -149.3493 -3.8075 -6.0593 9.2977

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