GENERAL INFO

Title: 000087776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Br 1 O 2
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: -359.293670426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6673 -0.5906 0.3101 3.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4871 -62.1143 -55.4534 -2.5409 -4.3424 1.5895

JOB |

Energies

Energy Value Units
SCF Done: -359.293673968 Eh
Zero-point correction 0.136248 Eh
Thermal correction to Energy 0.144111 Eh
Thermal correction to Enthalpy 0.145056 Eh
Thermal correction to Gibbs Free Energy 0.101609 Eh
Sum of electronic and zero-point Energies -359.157426 Eh
Sum of electronic and thermal Energies -359.149563 Eh
Sum of electronic and thermal Enthalpies -359.148618 Eh
Sum of electronic and thermal Free Energies -359.192065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6851 0.5500 0.1113 3.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3112 -62.0101 -55.0983 -3.1825 3.4578 -1.9870

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