GENERAL INFO

Title: 000213890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrN2O2
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: -812.329744805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9980 2.9964 -0.0007 4.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2066 -101.0706 -125.2258 -16.7071 -0.0036 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -812.329793641 Eh
Zero-point correction 0.219060 Eh
Thermal correction to Energy 0.234679 Eh
Thermal correction to Enthalpy 0.235623 Eh
Thermal correction to Gibbs Free Energy 0.173036 Eh
Sum of electronic and zero-point Energies -812.110734 Eh
Sum of electronic and thermal Energies -812.095115 Eh
Sum of electronic and thermal Enthalpies -812.094170 Eh
Sum of electronic and thermal Free Energies -812.156757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2463 2.7262 0.0007 4.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1914 -97.1542 -125.2260 10.2413 -0.0047 -0.0012

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