GENERAL INFO

Title: 000235273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12BrNO
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: -911.486908517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0679 1.1446 0.6789 1.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8768 -146.1544 -142.3172 14.0055 -2.8104 -3.9142

JOB |

Energies

Energy Value Units
SCF Done: -911.486899259 Eh
Zero-point correction 0.256392 Eh
Thermal correction to Energy 0.274693 Eh
Thermal correction to Enthalpy 0.275637 Eh
Thermal correction to Gibbs Free Energy 0.207366 Eh
Sum of electronic and zero-point Energies -911.230507 Eh
Sum of electronic and thermal Energies -911.212207 Eh
Sum of electronic and thermal Enthalpies -911.211263 Eh
Sum of electronic and thermal Free Energies -911.279534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0870 0.9446 -0.9358 1.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6211 -144.4080 -144.5639 -15.6038 0.7702 4.9989

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