GENERAL INFO

Title: 000074163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 Br 1 O 1
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: -520.865453334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7420 2.9582 -0.0754 4.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6017 -94.3766 -91.7520 -6.8141 0.1470 0.0638

JOB |

Energies

Energy Value Units
SCF Done: -520.865466919 Eh
Zero-point correction 0.320700 Eh
Thermal correction to Energy 0.338468 Eh
Thermal correction to Enthalpy 0.339412 Eh
Thermal correction to Gibbs Free Energy 0.271135 Eh
Sum of electronic and zero-point Energies -520.544767 Eh
Sum of electronic and thermal Energies -520.526999 Eh
Sum of electronic and thermal Enthalpies -520.526055 Eh
Sum of electronic and thermal Free Energies -520.594332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8207 2.8841 -0.0040 4.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2088 -94.3686 -91.7505 -12.4174 0.0633 0.0009

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