GENERAL INFO

Title: 000297627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18BrNO4
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: -1026.35742770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7967 8.9259 1.8669 9.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5154 -168.6364 -146.3212 -2.4626 8.6431 -11.4936

JOB |

Energies

Energy Value Units
SCF Done: -1026.35736180 Eh
Zero-point correction 0.320257 Eh
Thermal correction to Energy 0.341508 Eh
Thermal correction to Enthalpy 0.342453 Eh
Thermal correction to Gibbs Free Energy 0.266549 Eh
Sum of electronic and zero-point Energies -1026.037105 Eh
Sum of electronic and thermal Energies -1026.015853 Eh
Sum of electronic and thermal Enthalpies -1026.014909 Eh
Sum of electronic and thermal Free Energies -1026.090812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3977 8.2549 -2.0279 9.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5807 -159.5582 -142.9250 14.8675 7.8928 6.5708

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