GENERAL INFO

Title: 000030575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -828.903698899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3902 2.6346 -0.8713 4.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1284 -149.0553 -133.8860 12.1518 -2.0466 3.1103

JOB |

Energies

Energy Value Units
SCF Done: -828.903750009 Eh
Zero-point correction 0.435519 Eh
Thermal correction to Energy 0.458637 Eh
Thermal correction to Enthalpy 0.459581 Eh
Thermal correction to Gibbs Free Energy 0.377728 Eh
Sum of electronic and zero-point Energies -828.468231 Eh
Sum of electronic and thermal Energies -828.445113 Eh
Sum of electronic and thermal Enthalpies -828.444169 Eh
Sum of electronic and thermal Free Energies -828.526022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7344 2.0338 1.0561 4.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9973 -143.0571 -134.4385 -9.5756 -2.8751 -3.2494

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