GENERAL INFO

Title: 000060152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 Br 1 N 1 O 2
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: -647.693502686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6165 -5.4522 -1.1935 6.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8967 -104.1473 -100.0131 10.8901 -0.4080 -2.5595

JOB |

Energies

Energy Value Units
SCF Done: -647.693451427 Eh
Zero-point correction 0.271323 Eh
Thermal correction to Energy 0.289284 Eh
Thermal correction to Enthalpy 0.290228 Eh
Thermal correction to Gibbs Free Energy 0.223883 Eh
Sum of electronic and zero-point Energies -647.422129 Eh
Sum of electronic and thermal Energies -647.404168 Eh
Sum of electronic and thermal Enthalpies -647.403224 Eh
Sum of electronic and thermal Free Energies -647.469569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3288 -5.6927 -0.8618 6.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7860 -105.9577 -99.6073 6.6211 -1.9541 -2.1682

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