GENERAL INFO

Title: 000044571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Br 1 N 1 O 2
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: -760.657524261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9252 3.8188 0.0027 3.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5459 -108.2616 -116.6284 12.7932 0.0096 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -760.657488926 Eh
Zero-point correction 0.272375 Eh
Thermal correction to Energy 0.289060 Eh
Thermal correction to Enthalpy 0.290004 Eh
Thermal correction to Gibbs Free Energy 0.226257 Eh
Sum of electronic and zero-point Energies -760.385114 Eh
Sum of electronic and thermal Energies -760.368429 Eh
Sum of electronic and thermal Enthalpies -760.367485 Eh
Sum of electronic and thermal Free Energies -760.431232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6363 -3.8774 -0.0002 3.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6685 -102.1028 -116.6271 -11.6000 -0.0009 0.0006

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