GENERAL INFO

Title: 000297367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15BrO3
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: -704.433947677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2153 -1.6812 3.2443 3.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8578 -97.8970 -111.3919 6.0882 -0.5716 -0.3334

JOB |

Energies

Energy Value Units
SCF Done: -704.433948503 Eh
Zero-point correction 0.241236 Eh
Thermal correction to Energy 0.260037 Eh
Thermal correction to Enthalpy 0.260981 Eh
Thermal correction to Gibbs Free Energy 0.192787 Eh
Sum of electronic and zero-point Energies -704.192712 Eh
Sum of electronic and thermal Energies -704.173912 Eh
Sum of electronic and thermal Enthalpies -704.172968 Eh
Sum of electronic and thermal Free Energies -704.241161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6429 1.0131 -3.3321 3.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7728 -92.5421 -111.2503 -6.4716 -1.4219 -2.3767

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