GENERAL INFO

Title: 000176665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Br 1 N 2 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: -968.170243665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2237 0.7682 -3.5515 4.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0884 -148.1501 -137.9011 14.6993 4.4699 9.0637

JOB |

Energies

Energy Value Units
SCF Done: -968.170217793 Eh
Zero-point correction 0.308092 Eh
Thermal correction to Energy 0.329270 Eh
Thermal correction to Enthalpy 0.330215 Eh
Thermal correction to Gibbs Free Energy 0.255034 Eh
Sum of electronic and zero-point Energies -967.862126 Eh
Sum of electronic and thermal Energies -967.840947 Eh
Sum of electronic and thermal Enthalpies -967.840003 Eh
Sum of electronic and thermal Free Energies -967.915184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4245 0.8976 -3.3250 4.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3913 -151.8006 -142.0390 13.4882 3.8378 9.8862

Report data Creative Commons License
This HTML file Creative Commons License