GENERAL INFO

Title: 000247919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12BrNO3
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: -719.308620224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6096 4.1890 0.2776 4.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1652 -107.3527 -106.7169 9.1525 5.3592 0.0754

JOB |

Energies

Energy Value Units
SCF Done: -719.308588224 Eh
Zero-point correction 0.212328 Eh
Thermal correction to Energy 0.228360 Eh
Thermal correction to Enthalpy 0.229304 Eh
Thermal correction to Gibbs Free Energy 0.163203 Eh
Sum of electronic and zero-point Energies -719.096260 Eh
Sum of electronic and thermal Energies -719.080229 Eh
Sum of electronic and thermal Enthalpies -719.079284 Eh
Sum of electronic and thermal Free Energies -719.145386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2412 1.1294 -3.8962 4.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0905 -96.3935 -107.3351 10.2290 -3.7450 -4.2970

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