GENERAL INFO

Title: 000144555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Br 1 O 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: -474.431791693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6575 4.2171 -1.7115 5.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4005 -79.6205 -81.7390 7.3909 -3.9630 -2.6488

JOB |

Energies

Energy Value Units
SCF Done: -474.431792234 Eh
Zero-point correction 0.157519 Eh
Thermal correction to Energy 0.169494 Eh
Thermal correction to Enthalpy 0.170439 Eh
Thermal correction to Gibbs Free Energy 0.116528 Eh
Sum of electronic and zero-point Energies -474.274273 Eh
Sum of electronic and thermal Energies -474.262298 Eh
Sum of electronic and thermal Enthalpies -474.261354 Eh
Sum of electronic and thermal Free Energies -474.315265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3367 5.0977 0.0469 5.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5775 -74.7245 -83.4013 -7.4037 -0.1837 -0.0553

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