GENERAL INFO

Title: 000180376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 Br 1 N 1 O 4
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: -953.842799354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5706 -3.4176 2.3218 4.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1780 -137.6644 -133.1740 -3.6593 -12.1388 0.7690

JOB |

Energies

Energy Value Units
SCF Done: -953.842855969 Eh
Zero-point correction 0.373090 Eh
Thermal correction to Energy 0.396245 Eh
Thermal correction to Enthalpy 0.397189 Eh
Thermal correction to Gibbs Free Energy 0.319994 Eh
Sum of electronic and zero-point Energies -953.469766 Eh
Sum of electronic and thermal Energies -953.446611 Eh
Sum of electronic and thermal Enthalpies -953.445667 Eh
Sum of electronic and thermal Free Energies -953.522862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8764 3.9030 1.1793 4.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5686 -134.6736 -132.1576 0.0119 12.5335 2.4666

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