GENERAL INFO

Title: 000057412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 Br 1 N 2 O 3
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: -1010.07487392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1256 3.2410 -0.7808 3.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0650 -146.0180 -152.1653 5.6876 2.0607 -2.4860

JOB |

Energies

Energy Value Units
SCF Done: -1010.07492939 Eh
Zero-point correction 0.396180 Eh
Thermal correction to Energy 0.420917 Eh
Thermal correction to Enthalpy 0.421861 Eh
Thermal correction to Gibbs Free Energy 0.338925 Eh
Sum of electronic and zero-point Energies -1009.678750 Eh
Sum of electronic and thermal Energies -1009.654013 Eh
Sum of electronic and thermal Enthalpies -1009.653068 Eh
Sum of electronic and thermal Free Energies -1009.736005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7477 -3.1504 1.6287 3.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3488 -148.2807 -149.2527 -8.4519 -0.0321 -3.4319

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