GENERAL INFO

Title: 000003549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -1155.57905833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7556 -1.7719 4.4539 5.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1196 -121.6173 -174.7121 6.7655 3.3896 0.5782

JOB |

Energies

Energy Value Units
SCF Done: -1155.57899823 Eh
Zero-point correction 0.312983 Eh
Thermal correction to Energy 0.338502 Eh
Thermal correction to Enthalpy 0.339446 Eh
Thermal correction to Gibbs Free Energy 0.254223 Eh
Sum of electronic and zero-point Energies -1155.266015 Eh
Sum of electronic and thermal Energies -1155.240496 Eh
Sum of electronic and thermal Enthalpies -1155.239552 Eh
Sum of electronic and thermal Free Energies -1155.324775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2040 1.8340 -4.6090 5.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4853 -121.7641 -177.1040 -6.9426 1.6298 1.1696

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