GENERAL INFO

Title: 000093638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Br 1 N 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: -623.999584529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3198 0.0120 2.0017 3.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2463 -91.7392 -109.2629 -0.8664 -13.0620 0.7828

JOB |

Energies

Energy Value Units
SCF Done: -623.999581646 Eh
Zero-point correction 0.204911 Eh
Thermal correction to Energy 0.218880 Eh
Thermal correction to Enthalpy 0.219824 Eh
Thermal correction to Gibbs Free Energy 0.160260 Eh
Sum of electronic and zero-point Energies -623.794670 Eh
Sum of electronic and thermal Energies -623.780701 Eh
Sum of electronic and thermal Enthalpies -623.779757 Eh
Sum of electronic and thermal Free Energies -623.839322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5074 0.3993 1.7165 3.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3966 -92.0420 -105.6288 -3.0939 -11.0453 -2.1560

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