GENERAL INFO

Title: 000008320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -831.086604876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9852 0.9463 -0.0005 2.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3376 -118.7032 -121.6760 -7.4578 -0.0019 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -831.086655757 Eh
Zero-point correction 0.186437 Eh
Thermal correction to Energy 0.201661 Eh
Thermal correction to Enthalpy 0.202606 Eh
Thermal correction to Gibbs Free Energy 0.143206 Eh
Sum of electronic and zero-point Energies -830.900218 Eh
Sum of electronic and thermal Energies -830.884994 Eh
Sum of electronic and thermal Enthalpies -830.884050 Eh
Sum of electronic and thermal Free Energies -830.943450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0806 -0.7133 -0.0005 2.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2752 -116.7350 -121.6790 -11.4278 0.0016 0.0011

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