GENERAL INFO

Title: 000124556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1002.11540482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3036 -4.7949 2.1499 6.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5037 -131.9994 -140.1434 -1.7457 3.1615 -6.2407

JOB |

Energies

Energy Value Units
SCF Done: -1002.11533396 Eh
Zero-point correction 0.269492 Eh
Thermal correction to Energy 0.290230 Eh
Thermal correction to Enthalpy 0.291174 Eh
Thermal correction to Gibbs Free Energy 0.215273 Eh
Sum of electronic and zero-point Energies -1001.845842 Eh
Sum of electronic and thermal Energies -1001.825104 Eh
Sum of electronic and thermal Enthalpies -1001.824160 Eh
Sum of electronic and thermal Free Energies -1001.900061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1263 4.1648 3.3769 6.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6309 -135.4701 -135.7284 5.9743 4.1674 7.9328

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