GENERAL INFO

Title: 000276873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17BrO3
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: -819.791869092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6499 -3.4900 3.8352 6.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2356 -116.4871 -123.7455 -2.6773 -16.1099 5.4511

JOB |

Energies

Energy Value Units
SCF Done: -819.791894764 Eh
Zero-point correction 0.285972 Eh
Thermal correction to Energy 0.304282 Eh
Thermal correction to Enthalpy 0.305227 Eh
Thermal correction to Gibbs Free Energy 0.239453 Eh
Sum of electronic and zero-point Energies -819.505923 Eh
Sum of electronic and thermal Energies -819.487612 Eh
Sum of electronic and thermal Enthalpies -819.486668 Eh
Sum of electronic and thermal Free Energies -819.552442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4022 -3.5616 -3.9932 6.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7771 -117.7392 -124.6475 4.4257 -19.6725 -4.1155

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