GENERAL INFO

Title: 000011316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -473.258881238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5294 3.3391 -0.0002 3.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1173 -70.1107 -84.2179 -10.0942 0.0004 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -473.258909576 Eh
Zero-point correction 0.138449 Eh
Thermal correction to Energy 0.148178 Eh
Thermal correction to Enthalpy 0.149122 Eh
Thermal correction to Gibbs Free Energy 0.102518 Eh
Sum of electronic and zero-point Energies -473.120461 Eh
Sum of electronic and thermal Energies -473.110732 Eh
Sum of electronic and thermal Enthalpies -473.109788 Eh
Sum of electronic and thermal Free Energies -473.156392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9834 2.7374 0.0002 3.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0045 -59.4953 -84.2184 4.5111 -0.0002 0.0011

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