GENERAL INFO

Title: 000095582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 Br 1 O 2
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: -673.336163983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9891 -2.2469 1.4720 2.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1149 -105.2354 -113.6729 -14.2364 1.8993 0.4614

JOB |

Energies

Energy Value Units
SCF Done: -673.336183674 Eh
Zero-point correction 0.357065 Eh
Thermal correction to Energy 0.378314 Eh
Thermal correction to Enthalpy 0.379258 Eh
Thermal correction to Gibbs Free Energy 0.302308 Eh
Sum of electronic and zero-point Energies -672.979119 Eh
Sum of electronic and thermal Energies -672.957869 Eh
Sum of electronic and thermal Enthalpies -672.956925 Eh
Sum of electronic and thermal Free Energies -673.033876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9469 2.1891 -1.5827 2.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8139 -104.0188 -113.8636 12.4850 -1.3392 0.1689

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