GENERAL INFO

Title: 000118822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -284.180045125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3913 0.6155 -1.8099 3.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4265 -55.4675 -51.1768 0.1764 1.4503 1.2263

JOB |

Energies

Energy Value Units
SCF Done: -284.180044518 Eh
Zero-point correction 0.129561 Eh
Thermal correction to Energy 0.138436 Eh
Thermal correction to Enthalpy 0.139380 Eh
Thermal correction to Gibbs Free Energy 0.094104 Eh
Sum of electronic and zero-point Energies -284.050484 Eh
Sum of electronic and thermal Energies -284.041609 Eh
Sum of electronic and thermal Enthalpies -284.040665 Eh
Sum of electronic and thermal Free Energies -284.085941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1570 -1.3231 1.8545 3.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0307 -55.5464 -51.3878 -0.3180 0.7982 2.2480

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