GENERAL INFO

Title: 000220965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11BrO2
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: -398.581960593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0481 1.0426 -2.4766 2.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6243 -59.6699 -65.7072 -3.9472 -0.3406 3.2790

JOB |

Energies

Energy Value Units
SCF Done: -398.582046284 Eh
Zero-point correction 0.161660 Eh
Thermal correction to Energy 0.172860 Eh
Thermal correction to Enthalpy 0.173804 Eh
Thermal correction to Gibbs Free Energy 0.123881 Eh
Sum of electronic and zero-point Energies -398.420386 Eh
Sum of electronic and thermal Energies -398.409187 Eh
Sum of electronic and thermal Enthalpies -398.408242 Eh
Sum of electronic and thermal Free Energies -398.458165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4455 1.8354 -1.3271 2.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8062 -63.3231 -61.4501 1.5987 -2.4668 5.3057

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