GENERAL INFO

Title: 000181367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -749.169159607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8031 2.3661 0.0913 2.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9397 -121.6785 -129.3901 -4.1793 5.5628 5.1945

JOB |

Energies

Energy Value Units
SCF Done: -749.169128547 Eh
Zero-point correction 0.355986 Eh
Thermal correction to Energy 0.375648 Eh
Thermal correction to Enthalpy 0.376592 Eh
Thermal correction to Gibbs Free Energy 0.303455 Eh
Sum of electronic and zero-point Energies -748.813143 Eh
Sum of electronic and thermal Energies -748.793481 Eh
Sum of electronic and thermal Enthalpies -748.792537 Eh
Sum of electronic and thermal Free Energies -748.865674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2570 -2.1593 -0.0980 2.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7155 -118.4715 -125.5476 0.0548 -4.1574 0.0363

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