GENERAL INFO

Title: 000121894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 1 O 3
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: -662.797037503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4928 2.4591 1.7246 4.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1354 -109.5371 -97.0259 -14.5430 -7.3887 4.2483

JOB |

Energies

Energy Value Units
SCF Done: -662.797059082 Eh
Zero-point correction 0.173937 Eh
Thermal correction to Energy 0.187394 Eh
Thermal correction to Enthalpy 0.188338 Eh
Thermal correction to Gibbs Free Energy 0.132194 Eh
Sum of electronic and zero-point Energies -662.623122 Eh
Sum of electronic and thermal Energies -662.609665 Eh
Sum of electronic and thermal Enthalpies -662.608721 Eh
Sum of electronic and thermal Free Energies -662.664865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2777 -3.4984 1.9478 4.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8346 -118.3671 -94.9776 3.4540 8.2728 1.9868

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