GENERAL INFO

Title: 000176105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 Br 1 N 2 O 2
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: -1088.36885640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3702 -3.5691 0.1234 8.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1261 -164.4785 -169.5347 15.3125 0.7302 8.0596

JOB |

Energies

Energy Value Units
SCF Done: -1088.36876445 Eh
Zero-point correction 0.436778 Eh
Thermal correction to Energy 0.464414 Eh
Thermal correction to Enthalpy 0.465358 Eh
Thermal correction to Gibbs Free Energy 0.376184 Eh
Sum of electronic and zero-point Energies -1087.931986 Eh
Sum of electronic and thermal Energies -1087.904351 Eh
Sum of electronic and thermal Enthalpies -1087.903407 Eh
Sum of electronic and thermal Free Energies -1087.992580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0284 4.1724 0.5009 8.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1255 -163.6547 -165.4780 -18.9753 0.5587 6.1505

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