GENERAL INFO

Title: 000174600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Br 1 N 4 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: -1227.88236153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0849 -4.7356 -0.2820 5.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8779 -156.6000 -169.4436 -7.5197 -5.0141 -5.0386

JOB |

Energies

Energy Value Units
SCF Done: -1227.88238131 Eh
Zero-point correction 0.327411 Eh
Thermal correction to Energy 0.353088 Eh
Thermal correction to Enthalpy 0.354033 Eh
Thermal correction to Gibbs Free Energy 0.265829 Eh
Sum of electronic and zero-point Energies -1227.554970 Eh
Sum of electronic and thermal Energies -1227.529293 Eh
Sum of electronic and thermal Enthalpies -1227.528349 Eh
Sum of electronic and thermal Free Energies -1227.616553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3357 -5.1542 -0.0545 5.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3043 -153.7394 -168.9028 -3.0710 -3.8949 -5.7071

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