GENERAL INFO

Title: 000184253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -668.560158285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7992 -1.3374 -0.6419 3.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4122 -99.8664 -107.5712 2.8054 1.9221 -1.6780

JOB |

Energies

Energy Value Units
SCF Done: -668.560123418 Eh
Zero-point correction 0.268433 Eh
Thermal correction to Energy 0.285616 Eh
Thermal correction to Enthalpy 0.286560 Eh
Thermal correction to Gibbs Free Energy 0.221557 Eh
Sum of electronic and zero-point Energies -668.291691 Eh
Sum of electronic and thermal Energies -668.274507 Eh
Sum of electronic and thermal Enthalpies -668.273563 Eh
Sum of electronic and thermal Free Energies -668.338567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8472 -1.1249 -0.8162 3.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9495 -99.9557 -107.8400 4.5264 2.4302 -1.1578

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