GENERAL INFO

Title: 000039612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Br 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: -1175.21346112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4402 1.2012 0.6859 1.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0546 -152.6816 -160.3087 -5.7628 5.4010 1.8535

JOB |

Energies

Energy Value Units
SCF Done: -1175.21345022 Eh
Zero-point correction 0.287924 Eh
Thermal correction to Energy 0.311268 Eh
Thermal correction to Enthalpy 0.312212 Eh
Thermal correction to Gibbs Free Energy 0.230434 Eh
Sum of electronic and zero-point Energies -1174.925526 Eh
Sum of electronic and thermal Energies -1174.902182 Eh
Sum of electronic and thermal Enthalpies -1174.901238 Eh
Sum of electronic and thermal Free Energies -1174.983016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3402 1.2103 0.8526 1.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0349 -152.9377 -159.2805 -5.0530 6.7986 1.2364

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