GENERAL INFO

Title: 000089071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -870.279769894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2972 1.5702 -2.5080 3.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3839 -116.6256 -130.4521 -2.5485 7.8114 -0.2321

JOB |

Energies

Energy Value Units
SCF Done: -870.279819003 Eh
Zero-point correction 0.212046 Eh
Thermal correction to Energy 0.229227 Eh
Thermal correction to Enthalpy 0.230171 Eh
Thermal correction to Gibbs Free Energy 0.164595 Eh
Sum of electronic and zero-point Energies -870.067773 Eh
Sum of electronic and thermal Energies -870.050592 Eh
Sum of electronic and thermal Enthalpies -870.049648 Eh
Sum of electronic and thermal Free Energies -870.115224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0300 -1.6816 -2.6621 3.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7568 -114.3993 -130.1612 4.5121 -7.5628 2.0352

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