GENERAL INFO

Title: 000252438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21BrO2
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: -670.859199553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2318 -1.7711 -1.2752 2.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5495 -104.7175 -111.8775 9.2880 0.5642 -0.3500

JOB |

Energies

Energy Value Units
SCF Done: -670.859073090 Eh
Zero-point correction 0.309727 Eh
Thermal correction to Energy 0.330332 Eh
Thermal correction to Enthalpy 0.331277 Eh
Thermal correction to Gibbs Free Energy 0.253295 Eh
Sum of electronic and zero-point Energies -670.549346 Eh
Sum of electronic and thermal Energies -670.528741 Eh
Sum of electronic and thermal Enthalpies -670.527796 Eh
Sum of electronic and thermal Free Energies -670.605778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4174 1.5787 -1.3331 2.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0866 -101.0554 -111.9074 7.2319 -0.0538 -0.5050

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