GENERAL INFO

Title: 000057495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Br 1 N 1 O 4
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: -988.322419846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0854 0.7437 1.2255 1.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4025 -141.5668 -142.7144 -2.6931 8.6759 1.3730

JOB |

Energies

Energy Value Units
SCF Done: -988.322444109 Eh
Zero-point correction 0.309279 Eh
Thermal correction to Energy 0.332188 Eh
Thermal correction to Enthalpy 0.333132 Eh
Thermal correction to Gibbs Free Energy 0.252361 Eh
Sum of electronic and zero-point Energies -988.013165 Eh
Sum of electronic and thermal Energies -987.990256 Eh
Sum of electronic and thermal Enthalpies -987.989312 Eh
Sum of electronic and thermal Free Energies -988.070084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0270 1.3321 -1.2081 1.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2806 -136.6858 -142.8943 -4.4683 3.0451 -8.3155

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