GENERAL INFO

Title: 000299139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9BrO2
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: -701.844761041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2489 2.0830 -1.4324 2.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1311 -93.3003 -114.0354 -6.7517 -4.1574 -2.2834

JOB |

Energies

Energy Value Units
SCF Done: -701.844768752 Eh
Zero-point correction 0.188102 Eh
Thermal correction to Energy 0.201826 Eh
Thermal correction to Enthalpy 0.202770 Eh
Thermal correction to Gibbs Free Energy 0.145821 Eh
Sum of electronic and zero-point Energies -701.656667 Eh
Sum of electronic and thermal Energies -701.642943 Eh
Sum of electronic and thermal Enthalpies -701.641999 Eh
Sum of electronic and thermal Free Energies -701.698947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5119 -1.5398 -1.3392 2.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5926 -88.2760 -114.2551 3.6526 4.7090 -2.0041

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