GENERAL INFO

Title: 000072849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 Br 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: -704.979734386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8724 1.9796 0.0000 2.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9117 -107.1290 -127.4877 -4.5597 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -704.979750291 Eh
Zero-point correction 0.227452 Eh
Thermal correction to Energy 0.241363 Eh
Thermal correction to Enthalpy 0.242308 Eh
Thermal correction to Gibbs Free Energy 0.185878 Eh
Sum of electronic and zero-point Energies -704.752299 Eh
Sum of electronic and thermal Energies -704.738387 Eh
Sum of electronic and thermal Enthalpies -704.737443 Eh
Sum of electronic and thermal Free Energies -704.793872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2925 1.7348 0.0000 2.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0257 -103.0359 -127.4857 -4.4007 0.0002 0.0002

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