GENERAL INFO

Title: 000074792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Br 1 N 1
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: -417.700372737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0267 -2.1849 -0.6369 2.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7642 -74.8246 -77.8332 -0.5662 2.8876 0.4969

JOB |

Energies

Energy Value Units
SCF Done: -417.700389951 Eh
Zero-point correction 0.187476 Eh
Thermal correction to Energy 0.198957 Eh
Thermal correction to Enthalpy 0.199901 Eh
Thermal correction to Gibbs Free Energy 0.148593 Eh
Sum of electronic and zero-point Energies -417.512914 Eh
Sum of electronic and thermal Energies -417.501433 Eh
Sum of electronic and thermal Enthalpies -417.500489 Eh
Sum of electronic and thermal Free Energies -417.551797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0585 -2.2322 -0.4380 2.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8218 -71.9009 -77.8735 -0.8494 2.9042 0.4240

Report data Creative Commons License
This HTML file Creative Commons License