GENERAL INFO

Title: 000068771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Br 1 N 2 O 3
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: -1162.29352254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8720 -0.8280 3.5560 4.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3199 -152.5628 -167.2349 -1.1649 9.3486 -8.4654

JOB |

Energies

Energy Value Units
SCF Done: -1162.29343389 Eh
Zero-point correction 0.423135 Eh
Thermal correction to Energy 0.448059 Eh
Thermal correction to Enthalpy 0.449003 Eh
Thermal correction to Gibbs Free Energy 0.368790 Eh
Sum of electronic and zero-point Energies -1161.870299 Eh
Sum of electronic and thermal Energies -1161.845375 Eh
Sum of electronic and thermal Enthalpies -1161.844431 Eh
Sum of electronic and thermal Free Energies -1161.924644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2678 1.0544 3.1297 4.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2392 -151.5740 -165.5862 -0.2764 -4.9750 7.5456

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