GENERAL INFO

Title: 000126608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -931.578071408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9106 -3.8333 2.0154 4.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3147 -140.1425 -136.8955 -0.5774 -2.4772 2.7739

JOB |

Energies

Energy Value Units
SCF Done: -931.578038344 Eh
Zero-point correction 0.339531 Eh
Thermal correction to Energy 0.362668 Eh
Thermal correction to Enthalpy 0.363612 Eh
Thermal correction to Gibbs Free Energy 0.281200 Eh
Sum of electronic and zero-point Energies -931.238507 Eh
Sum of electronic and thermal Energies -931.215370 Eh
Sum of electronic and thermal Enthalpies -931.214426 Eh
Sum of electronic and thermal Free Energies -931.296838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3987 -4.2780 -1.0579 4.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1089 -144.5488 -135.8859 -6.2750 -4.2102 -2.3801

Report data Creative Commons License
This HTML file Creative Commons License