GENERAL INFO

Title: 000128987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -926.071901296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0347 -1.0771 1.8772 6.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5742 -139.2850 -127.8751 5.8197 9.9442 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -926.071832252 Eh
Zero-point correction 0.261074 Eh
Thermal correction to Energy 0.280452 Eh
Thermal correction to Enthalpy 0.281397 Eh
Thermal correction to Gibbs Free Energy 0.208626 Eh
Sum of electronic and zero-point Energies -925.810758 Eh
Sum of electronic and thermal Energies -925.791380 Eh
Sum of electronic and thermal Enthalpies -925.790436 Eh
Sum of electronic and thermal Free Energies -925.863206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7727 -1.4664 -2.3715 6.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7770 -134.0883 -127.3122 -6.9561 -9.0531 4.4738

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