GENERAL INFO

Title: 000130417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Br 1 N 2 O 7
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: -1194.09278140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3266 -2.5587 1.9002 4.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8246 -152.0433 -144.1349 14.4775 9.1829 -1.1728

JOB |

Energies

Energy Value Units
SCF Done: -1194.09265019 Eh
Zero-point correction 0.351451 Eh
Thermal correction to Energy 0.376525 Eh
Thermal correction to Enthalpy 0.377469 Eh
Thermal correction to Gibbs Free Energy 0.294338 Eh
Sum of electronic and zero-point Energies -1193.741199 Eh
Sum of electronic and thermal Energies -1193.716125 Eh
Sum of electronic and thermal Enthalpies -1193.715181 Eh
Sum of electronic and thermal Free Energies -1193.798312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4367 -2.0183 -3.3486 4.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1981 -141.6459 -156.2129 -7.1328 12.2493 -1.2669

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