GENERAL INFO

Title: 000259763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10Br2N2O
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: -902.224223998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5403 2.8947 -0.0005 4.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5048 -152.1717 -156.8873 2.3799 -0.0005 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -902.224269651 Eh
Zero-point correction 0.228873 Eh
Thermal correction to Energy 0.247583 Eh
Thermal correction to Enthalpy 0.248527 Eh
Thermal correction to Gibbs Free Energy 0.177969 Eh
Sum of electronic and zero-point Energies -901.995397 Eh
Sum of electronic and thermal Energies -901.976686 Eh
Sum of electronic and thermal Enthalpies -901.975742 Eh
Sum of electronic and thermal Free Energies -902.046301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4430 3.0095 -0.0005 4.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7126 -154.2618 -156.8880 -1.9091 0.0001 0.0010

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