GENERAL INFO

Title: 000230595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10BrNO2
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: -833.243248057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6873 0.7173 -0.2232 1.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3610 -105.2806 -127.7883 -6.2382 1.7276 -6.5837

JOB |

Energies

Energy Value Units
SCF Done: -833.243256108 Eh
Zero-point correction 0.215719 Eh
Thermal correction to Energy 0.231944 Eh
Thermal correction to Enthalpy 0.232888 Eh
Thermal correction to Gibbs Free Energy 0.169014 Eh
Sum of electronic and zero-point Energies -833.027537 Eh
Sum of electronic and thermal Energies -833.011312 Eh
Sum of electronic and thermal Enthalpies -833.010368 Eh
Sum of electronic and thermal Free Energies -833.074243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6968 0.7286 -0.0059 1.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8981 -103.3820 -129.5700 5.3666 -0.0201 0.3073

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