GENERAL INFO

Title: 000226819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8BrNO2
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: -375.272332509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8651 -1.0471 -1.2225 4.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1679 -59.8709 -58.1033 -2.8315 0.4953 0.3909

JOB |

Energies

Energy Value Units
SCF Done: -375.272302285 Eh
Zero-point correction 0.121252 Eh
Thermal correction to Energy 0.130828 Eh
Thermal correction to Enthalpy 0.131773 Eh
Thermal correction to Gibbs Free Energy 0.085439 Eh
Sum of electronic and zero-point Energies -375.151050 Eh
Sum of electronic and thermal Energies -375.141474 Eh
Sum of electronic and thermal Enthalpies -375.140530 Eh
Sum of electronic and thermal Free Energies -375.186864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9534 -3.7286 1.6483 4.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1515 -61.7279 -57.9301 -4.9222 1.2688 0.4170

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