GENERAL INFO

Title: 000176835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Br 1 O 3
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: -822.165783611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5899 2.9570 -0.1077 4.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0890 -120.6217 -124.2685 -2.1373 -4.3911 -0.1985

JOB |

Energies

Energy Value Units
SCF Done: -822.165770541 Eh
Zero-point correction 0.325620 Eh
Thermal correction to Energy 0.347576 Eh
Thermal correction to Enthalpy 0.348520 Eh
Thermal correction to Gibbs Free Energy 0.270397 Eh
Sum of electronic and zero-point Energies -821.840150 Eh
Sum of electronic and thermal Energies -821.818194 Eh
Sum of electronic and thermal Enthalpies -821.817250 Eh
Sum of electronic and thermal Free Energies -821.895373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3613 3.2162 -0.0721 4.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4415 -119.5419 -125.8620 -4.9381 -5.5380 -0.9977

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