GENERAL INFO

Title: 000127216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 Br 1 N 2 O 4
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: -1202.96840974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4683 -2.1945 1.4762 2.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8472 -153.5029 -184.2589 -3.2591 6.4853 -14.9672

JOB |

Energies

Energy Value Units
SCF Done: -1202.96827731 Eh
Zero-point correction 0.483911 Eh
Thermal correction to Energy 0.513249 Eh
Thermal correction to Enthalpy 0.514193 Eh
Thermal correction to Gibbs Free Energy 0.418979 Eh
Sum of electronic and zero-point Energies -1202.484367 Eh
Sum of electronic and thermal Energies -1202.455028 Eh
Sum of electronic and thermal Enthalpies -1202.454084 Eh
Sum of electronic and thermal Free Energies -1202.549298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3566 2.2658 1.3990 2.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7984 -151.7670 -186.7469 -5.7095 -9.9291 13.5938

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