GENERAL INFO

Title: 000144116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77452
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: -474.434778950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4942 4.4074 -0.3468 4.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2568 -76.9677 -83.3290 -6.5102 0.5245 -0.7834

JOB |

Energies

Energy Value Units
SCF Done: -474.434722108 Eh
Zero-point correction 0.157582 Eh
Thermal correction to Energy 0.169511 Eh
Thermal correction to Enthalpy 0.170455 Eh
Thermal correction to Gibbs Free Energy 0.117066 Eh
Sum of electronic and zero-point Energies -474.277140 Eh
Sum of electronic and thermal Energies -474.265211 Eh
Sum of electronic and thermal Enthalpies -474.264267 Eh
Sum of electronic and thermal Free Energies -474.317656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2904 4.4388 0.0160 4.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2431 -76.8748 -83.4121 -11.6144 -0.0784 -0.0127

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