GENERAL INFO

Title: 000002435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Br 1 N 5
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: -711.372294088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0825 -1.5042 0.1080 4.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1085 -109.9697 -111.2221 7.4597 -0.4429 -0.0246

JOB |

Energies

Energy Value Units
SCF Done: -711.372286998 Eh
Zero-point correction 0.199583 Eh
Thermal correction to Energy 0.213513 Eh
Thermal correction to Enthalpy 0.214457 Eh
Thermal correction to Gibbs Free Energy 0.156925 Eh
Sum of electronic and zero-point Energies -711.172704 Eh
Sum of electronic and thermal Energies -711.158774 Eh
Sum of electronic and thermal Enthalpies -711.157830 Eh
Sum of electronic and thermal Free Energies -711.215362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9755 1.7707 0.0234 4.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9483 -110.8819 -111.2191 7.3387 0.1056 -0.0289

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