GENERAL INFO

Title: 000297066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8BrNO
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: -338.253671232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8647 2.6387 -2.9669 4.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4616 -57.7961 -57.8565 8.6734 1.1919 2.2142

JOB |

Energies

Energy Value Units
SCF Done: -338.253678280 Eh
Zero-point correction 0.123212 Eh
Thermal correction to Energy 0.132876 Eh
Thermal correction to Enthalpy 0.133820 Eh
Thermal correction to Gibbs Free Energy 0.084932 Eh
Sum of electronic and zero-point Energies -338.130466 Eh
Sum of electronic and thermal Energies -338.120803 Eh
Sum of electronic and thermal Enthalpies -338.119859 Eh
Sum of electronic and thermal Free Energies -338.168747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5223 2.3406 -3.6728 4.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8115 -51.7183 -60.5054 2.7502 8.5379 0.1116

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