GENERAL INFO

Title: 000126062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Br 1 N 2 O 1
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: -702.790689602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3591 -3.3160 1.0557 4.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1123 -111.1397 -114.0293 4.8114 -7.1850 -2.6140

JOB |

Energies

Energy Value Units
SCF Done: -702.790656797 Eh
Zero-point correction 0.279340 Eh
Thermal correction to Energy 0.295886 Eh
Thermal correction to Enthalpy 0.296830 Eh
Thermal correction to Gibbs Free Energy 0.232973 Eh
Sum of electronic and zero-point Energies -702.511317 Eh
Sum of electronic and thermal Energies -702.494771 Eh
Sum of electronic and thermal Enthalpies -702.493826 Eh
Sum of electronic and thermal Free Energies -702.557683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1630 -3.5041 -0.8491 4.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0670 -111.2131 -114.6448 -8.1446 -7.7169 2.9086

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