GENERAL INFO

Title: 000072009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Br 2 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: -736.591708854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1814 -2.4424 1.1353 2.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4344 -122.7243 -126.1514 -1.1751 -8.5932 -4.2005

JOB |

Energies

Energy Value Units
SCF Done: -736.591670452 Eh
Zero-point correction 0.277764 Eh
Thermal correction to Energy 0.295478 Eh
Thermal correction to Enthalpy 0.296422 Eh
Thermal correction to Gibbs Free Energy 0.229910 Eh
Sum of electronic and zero-point Energies -736.313906 Eh
Sum of electronic and thermal Energies -736.296192 Eh
Sum of electronic and thermal Enthalpies -736.295248 Eh
Sum of electronic and thermal Free Energies -736.361760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0763 -2.6766 -0.3439 2.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2391 -120.7858 -127.5473 -5.2386 -8.7098 1.8525

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