GENERAL INFO

Title: 000236594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12BrNO
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: -492.844485159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8677 -3.8155 0.2667 4.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3422 -77.7656 -82.9243 -10.7745 1.3374 -0.1758

JOB |

Energies

Energy Value Units
SCF Done: -492.844451326 Eh
Zero-point correction 0.190885 Eh
Thermal correction to Energy 0.203628 Eh
Thermal correction to Enthalpy 0.204572 Eh
Thermal correction to Gibbs Free Energy 0.150521 Eh
Sum of electronic and zero-point Energies -492.653566 Eh
Sum of electronic and thermal Energies -492.640823 Eh
Sum of electronic and thermal Enthalpies -492.639879 Eh
Sum of electronic and thermal Free Energies -492.693931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7992 3.1997 0.2160 4.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6880 -69.2788 -82.8509 -7.2265 -1.3470 0.9072

Report data Creative Commons License
This HTML file Creative Commons License