GENERAL INFO

Title: 000249392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153370
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: -681.975702878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9498 1.7211 -0.0329 2.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0015 -110.2956 -112.8074 12.1037 -1.0038 -0.1575

JOB |

Energies

Energy Value Units
SCF Done: -681.975695994 Eh
Zero-point correction 0.200539 Eh
Thermal correction to Energy 0.214882 Eh
Thermal correction to Enthalpy 0.215826 Eh
Thermal correction to Gibbs Free Energy 0.158515 Eh
Sum of electronic and zero-point Energies -681.775157 Eh
Sum of electronic and thermal Energies -681.760814 Eh
Sum of electronic and thermal Enthalpies -681.759870 Eh
Sum of electronic and thermal Free Energies -681.817181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2988 -1.2180 0.0058 2.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2280 -103.7606 -112.8243 19.9077 0.0058 0.0099

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