GENERAL INFO

Title: 000247049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151248
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: -701.856853738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7133 -3.1040 -1.2506 3.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8146 -100.8512 -113.3014 -0.8920 0.4264 -3.1581

JOB |

Energies

Energy Value Units
SCF Done: -701.856853924 Eh
Zero-point correction 0.188630 Eh
Thermal correction to Energy 0.202264 Eh
Thermal correction to Enthalpy 0.203208 Eh
Thermal correction to Gibbs Free Energy 0.146927 Eh
Sum of electronic and zero-point Energies -701.668224 Eh
Sum of electronic and thermal Energies -701.654590 Eh
Sum of electronic and thermal Enthalpies -701.653646 Eh
Sum of electronic and thermal Free Energies -701.709927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8084 3.2938 0.4511 3.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7082 -99.4848 -110.8686 0.4823 -0.6814 -4.8451

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