GENERAL INFO

Title: 000124528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1000.98742320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1177 3.4724 -1.9054 6.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7335 -131.5509 -127.3870 10.0255 4.5331 7.5870

JOB |

Energies

Energy Value Units
SCF Done: -1000.98739220 Eh
Zero-point correction 0.249694 Eh
Thermal correction to Energy 0.269223 Eh
Thermal correction to Enthalpy 0.270167 Eh
Thermal correction to Gibbs Free Energy 0.199287 Eh
Sum of electronic and zero-point Energies -1000.737699 Eh
Sum of electronic and thermal Energies -1000.718169 Eh
Sum of electronic and thermal Enthalpies -1000.717225 Eh
Sum of electronic and thermal Free Energies -1000.788105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7959 3.7186 2.2476 6.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8015 -130.6020 -128.6803 -13.2752 2.0374 -8.1577

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