GENERAL INFO

Title: /Common_Structures NBS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228268
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C4H4BrNO2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -2933.51846931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -3.7718 3.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2904 -73.0810 -43.2934 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2933.51846931 Eh
Zero-point correction 0.082161 Eh
Thermal correction to Energy 0.089502 Eh
Thermal correction to Enthalpy 0.090446 Eh
Thermal correction to Gibbs Free Energy 0.048620 Eh
Sum of electronic and zero-point Energies -2933.436308 Eh
Sum of electronic and thermal Energies -2933.428967 Eh
Sum of electronic and thermal Enthalpies -2933.428023 Eh
Sum of electronic and thermal Free Energies -2933.469849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -3.7718 3.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2904 -73.0810 -43.2934 -0.0000 0.0000 -0.0000

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