GENERAL INFO

Title: 000253767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9BrO2
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: -359.260113833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4644 -1.8551 -0.2536 2.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4516 -59.2452 -58.8738 4.8018 9.6650 -1.3369

JOB |

Energies

Energy Value Units
SCF Done: -359.260125926 Eh
Zero-point correction 0.133419 Eh
Thermal correction to Energy 0.143256 Eh
Thermal correction to Enthalpy 0.144200 Eh
Thermal correction to Gibbs Free Energy 0.095348 Eh
Sum of electronic and zero-point Energies -359.126707 Eh
Sum of electronic and thermal Energies -359.116870 Eh
Sum of electronic and thermal Enthalpies -359.115926 Eh
Sum of electronic and thermal Free Energies -359.164778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3804 0.8843 1.7215 2.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4887 -50.0576 -58.9901 2.7460 -6.8564 -2.1986

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