GENERAL INFO

Title: 000003183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -924.847228020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8457 -1.1118 1.5617 6.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4472 -135.0710 -127.6228 -1.0288 8.2476 1.5837

JOB |

Energies

Energy Value Units
SCF Done: -924.847176866 Eh
Zero-point correction 0.237141 Eh
Thermal correction to Energy 0.256252 Eh
Thermal correction to Enthalpy 0.257196 Eh
Thermal correction to Gibbs Free Energy 0.183389 Eh
Sum of electronic and zero-point Energies -924.610036 Eh
Sum of electronic and thermal Energies -924.590925 Eh
Sum of electronic and thermal Enthalpies -924.589981 Eh
Sum of electronic and thermal Free Energies -924.663788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4701 -2.1282 1.8440 6.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1999 -133.6648 -127.7200 3.9414 -7.4436 -5.5992

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