GENERAL INFO

Title: 000025152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 Br 1 N 1 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: -984.482525251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9092 -1.5535 0.0011 1.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2005 -126.2250 -154.5515 6.9733 -0.0046 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -984.482480435 Eh
Zero-point correction 0.230500 Eh
Thermal correction to Energy 0.248941 Eh
Thermal correction to Enthalpy 0.249885 Eh
Thermal correction to Gibbs Free Energy 0.180360 Eh
Sum of electronic and zero-point Energies -984.251981 Eh
Sum of electronic and thermal Energies -984.233540 Eh
Sum of electronic and thermal Enthalpies -984.232596 Eh
Sum of electronic and thermal Free Energies -984.302120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1689 1.3674 0.0011 1.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8684 -127.1162 -154.5514 3.4794 0.0072 0.0093

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