GENERAL INFO

Title: 000048598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Br 1 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: -889.972625466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3664 -0.9342 0.9530 1.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9512 -131.7649 -119.9920 -3.4533 1.8143 -9.4555

JOB |

Energies

Energy Value Units
SCF Done: -889.972663847 Eh
Zero-point correction 0.267774 Eh
Thermal correction to Energy 0.287331 Eh
Thermal correction to Enthalpy 0.288275 Eh
Thermal correction to Gibbs Free Energy 0.217638 Eh
Sum of electronic and zero-point Energies -889.704890 Eh
Sum of electronic and thermal Energies -889.685333 Eh
Sum of electronic and thermal Enthalpies -889.684389 Eh
Sum of electronic and thermal Free Energies -889.755025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3972 -1.0981 -0.6996 1.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3235 -128.3712 -123.7340 5.0462 2.6819 10.5871

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