GENERAL INFO

Title: 000135392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -781.697486693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4286 3.6421 -0.5832 3.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6351 -109.4370 -123.6200 14.1547 -5.2143 -1.8439

JOB |

Energies

Energy Value Units
SCF Done: -781.697492889 Eh
Zero-point correction 0.277256 Eh
Thermal correction to Energy 0.296287 Eh
Thermal correction to Enthalpy 0.297232 Eh
Thermal correction to Gibbs Free Energy 0.225571 Eh
Sum of electronic and zero-point Energies -781.420237 Eh
Sum of electronic and thermal Energies -781.401205 Eh
Sum of electronic and thermal Enthalpies -781.400261 Eh
Sum of electronic and thermal Free Energies -781.471922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7328 -3.5547 0.0767 3.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6613 -106.6212 -122.5029 -10.2686 5.1668 -3.3436

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