GENERAL INFO

Title: 000226818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143697
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: -375.266854813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4837 -1.6494 -1.2300 4.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7418 -60.5680 -59.2074 3.1090 -0.2996 -0.0498

JOB |

Energies

Energy Value Units
SCF Done: -375.266897720 Eh
Zero-point correction 0.122008 Eh
Thermal correction to Energy 0.131566 Eh
Thermal correction to Enthalpy 0.132510 Eh
Thermal correction to Gibbs Free Energy 0.085003 Eh
Sum of electronic and zero-point Energies -375.144890 Eh
Sum of electronic and thermal Energies -375.135332 Eh
Sum of electronic and thermal Enthalpies -375.134387 Eh
Sum of electronic and thermal Free Energies -375.181894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2936 -3.0805 -1.2723 4.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4234 -65.0009 -59.1923 -0.2286 -1.2923 -0.3758

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