GENERAL INFO

Title: 000237961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrN2O2
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: -698.261616086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0529 -2.6387 1.2734 5.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1550 -100.2051 -105.5832 -2.0195 6.6057 4.0106

JOB |

Energies

Energy Value Units
SCF Done: -698.261561030 Eh
Zero-point correction 0.205207 Eh
Thermal correction to Energy 0.219427 Eh
Thermal correction to Enthalpy 0.220371 Eh
Thermal correction to Gibbs Free Energy 0.160188 Eh
Sum of electronic and zero-point Energies -698.056354 Eh
Sum of electronic and thermal Energies -698.042134 Eh
Sum of electronic and thermal Enthalpies -698.041190 Eh
Sum of electronic and thermal Free Energies -698.101373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8212 -2.7657 1.6610 5.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1774 -100.6277 -107.6992 1.1713 9.2709 1.4397

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