GENERAL INFO

Title: 000229703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25BrO2
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: -673.329747619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7922 -1.4394 -1.8306 2.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8484 -113.8317 -114.2084 -7.9884 -7.4878 0.7623

JOB |

Energies

Energy Value Units
SCF Done: -673.329672949 Eh
Zero-point correction 0.357586 Eh
Thermal correction to Energy 0.378615 Eh
Thermal correction to Enthalpy 0.379559 Eh
Thermal correction to Gibbs Free Energy 0.301062 Eh
Sum of electronic and zero-point Energies -672.972086 Eh
Sum of electronic and thermal Energies -672.951058 Eh
Sum of electronic and thermal Enthalpies -672.950114 Eh
Sum of electronic and thermal Free Energies -673.028611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0222 -1.6726 -1.4853 2.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6124 -108.9204 -114.5476 -7.6166 -4.1005 2.1970

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