GENERAL INFO

Title: 000245176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrNO
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: -491.650878155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6985 1.0110 1.1635 4.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3140 -76.2835 -83.6532 7.0445 3.1670 0.0670

JOB |

Energies

Energy Value Units
SCF Done: -491.650859512 Eh
Zero-point correction 0.171012 Eh
Thermal correction to Energy 0.181981 Eh
Thermal correction to Enthalpy 0.182925 Eh
Thermal correction to Gibbs Free Energy 0.133226 Eh
Sum of electronic and zero-point Energies -491.479847 Eh
Sum of electronic and thermal Energies -491.468878 Eh
Sum of electronic and thermal Enthalpies -491.467934 Eh
Sum of electronic and thermal Free Energies -491.517634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5257 -1.5541 1.0965 4.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7062 -74.9354 -83.7765 7.6238 -3.7507 0.1210

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