GENERAL INFO

Title: 000242554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10BrNO
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: -681.990227874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1505 -5.6274 -0.6689 5.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6009 -104.2838 -112.9407 -17.3051 4.7557 -5.0448

JOB |

Energies

Energy Value Units
SCF Done: -681.990226827 Eh
Zero-point correction 0.201161 Eh
Thermal correction to Energy 0.214966 Eh
Thermal correction to Enthalpy 0.215910 Eh
Thermal correction to Gibbs Free Energy 0.158866 Eh
Sum of electronic and zero-point Energies -681.789065 Eh
Sum of electronic and thermal Energies -681.775261 Eh
Sum of electronic and thermal Enthalpies -681.774317 Eh
Sum of electronic and thermal Free Energies -681.831360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2534 -5.6515 -0.3584 5.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5038 -101.8306 -110.7794 15.2256 8.4694 5.4182

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