GENERAL INFO

Title: 000044483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -835.557544718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8112 3.1479 1.9090 4.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7374 -116.9599 -130.8069 14.6433 10.2566 1.1049

JOB |

Energies

Energy Value Units
SCF Done: -835.557549437 Eh
Zero-point correction 0.256483 Eh
Thermal correction to Energy 0.275593 Eh
Thermal correction to Enthalpy 0.276537 Eh
Thermal correction to Gibbs Free Energy 0.205615 Eh
Sum of electronic and zero-point Energies -835.301067 Eh
Sum of electronic and thermal Energies -835.281957 Eh
Sum of electronic and thermal Enthalpies -835.281013 Eh
Sum of electronic and thermal Free Energies -835.351935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8602 3.0934 1.9251 4.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5283 -117.1452 -130.8804 18.5607 12.6266 1.0693

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