GENERAL INFO

Title: 000077654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -927.985059509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6929 2.7347 -0.5705 3.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4150 -122.2260 -135.0901 -7.8296 -1.4023 1.2302

JOB |

Energies

Energy Value Units
SCF Done: -927.984983077 Eh
Zero-point correction 0.273023 Eh
Thermal correction to Energy 0.293289 Eh
Thermal correction to Enthalpy 0.294233 Eh
Thermal correction to Gibbs Free Energy 0.221675 Eh
Sum of electronic and zero-point Energies -927.711960 Eh
Sum of electronic and thermal Energies -927.691694 Eh
Sum of electronic and thermal Enthalpies -927.690750 Eh
Sum of electronic and thermal Free Energies -927.763308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5553 2.7618 0.7901 3.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0827 -122.2363 -135.2576 10.3305 0.1005 -0.3949

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