GENERAL INFO

Title: 000245125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10BrNO2
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: -795.197584651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1032 5.6074 0.0080 5.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3977 -128.5704 -122.1927 -5.2167 -0.0090 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -795.197572950 Eh
Zero-point correction 0.209518 Eh
Thermal correction to Energy 0.224949 Eh
Thermal correction to Enthalpy 0.225893 Eh
Thermal correction to Gibbs Free Energy 0.165252 Eh
Sum of electronic and zero-point Energies -794.988055 Eh
Sum of electronic and thermal Energies -794.972624 Eh
Sum of electronic and thermal Enthalpies -794.971680 Eh
Sum of electronic and thermal Free Energies -795.032321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1392 -5.4910 0.0002 5.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5113 -133.7173 -122.1921 7.3877 0.0012 0.0002

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