GENERAL INFO

Title: 000189966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Br 1 N 1
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: -760.256030690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8719 0.1240 1.3729 1.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9281 -125.2174 -129.8246 3.1879 -0.4641 -3.4615

JOB |

Energies

Energy Value Units
SCF Done: -760.256122313 Eh
Zero-point correction 0.243817 Eh
Thermal correction to Energy 0.258724 Eh
Thermal correction to Enthalpy 0.259668 Eh
Thermal correction to Gibbs Free Energy 0.200855 Eh
Sum of electronic and zero-point Energies -760.012306 Eh
Sum of electronic and thermal Energies -759.997399 Eh
Sum of electronic and thermal Enthalpies -759.996454 Eh
Sum of electronic and thermal Free Energies -760.055267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8962 -0.0964 1.3594 1.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2549 -125.8174 -129.3708 0.9318 0.9480 2.6357

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