GENERAL INFO

Title: 000154557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Br 1 N 1 O 1
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: -417.987659849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3451 1.6025 -0.3966 2.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6239 -77.3618 -74.5385 -3.2403 -2.6432 -3.0293

JOB |

Energies

Energy Value Units
SCF Done: -417.987690846 Eh
Zero-point correction 0.201402 Eh
Thermal correction to Energy 0.214201 Eh
Thermal correction to Enthalpy 0.215146 Eh
Thermal correction to Gibbs Free Energy 0.161572 Eh
Sum of electronic and zero-point Energies -417.786289 Eh
Sum of electronic and thermal Energies -417.773489 Eh
Sum of electronic and thermal Enthalpies -417.772545 Eh
Sum of electronic and thermal Free Energies -417.826119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0178 -1.4797 1.1445 2.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3734 -75.1233 -71.8745 8.3650 -1.1112 1.8469

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