GENERAL INFO

Title: 000054158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Br 1 N 2 O 5
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: -1080.69876726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6075 -2.3329 1.2621 5.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0988 -151.5948 -135.7563 1.8871 5.0303 -5.7822

JOB |

Energies

Energy Value Units
SCF Done: -1080.69883035 Eh
Zero-point correction 0.323501 Eh
Thermal correction to Energy 0.348437 Eh
Thermal correction to Enthalpy 0.349381 Eh
Thermal correction to Gibbs Free Energy 0.265614 Eh
Sum of electronic and zero-point Energies -1080.375329 Eh
Sum of electronic and thermal Energies -1080.350393 Eh
Sum of electronic and thermal Enthalpies -1080.349449 Eh
Sum of electronic and thermal Free Energies -1080.433217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8476 -0.7253 2.0573 5.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8426 -140.0394 -145.1607 6.0964 -0.9305 10.9971

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