GENERAL INFO

Title: 000221928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23BrO2
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: -672.110536751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6275 0.4008 -2.4116 2.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8156 -112.4600 -110.4041 -8.8480 15.6247 -4.3359

JOB |

Energies

Energy Value Units
SCF Done: -672.110471670 Eh
Zero-point correction 0.333635 Eh
Thermal correction to Energy 0.353329 Eh
Thermal correction to Enthalpy 0.354274 Eh
Thermal correction to Gibbs Free Energy 0.278705 Eh
Sum of electronic and zero-point Energies -671.776837 Eh
Sum of electronic and thermal Energies -671.757142 Eh
Sum of electronic and thermal Enthalpies -671.756198 Eh
Sum of electronic and thermal Free Energies -671.831767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5149 1.1835 -2.1686 2.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3040 -107.2015 -112.5792 -12.0375 9.0818 -5.7504

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