GENERAL INFO

Title: 000081463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -707.799816032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6425 0.9843 -1.5029 3.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1869 -111.9767 -111.4668 -0.9845 1.6586 -1.9529

JOB |

Energies

Energy Value Units
SCF Done: -707.799762352 Eh
Zero-point correction 0.295734 Eh
Thermal correction to Energy 0.314078 Eh
Thermal correction to Enthalpy 0.315023 Eh
Thermal correction to Gibbs Free Energy 0.244207 Eh
Sum of electronic and zero-point Energies -707.504028 Eh
Sum of electronic and thermal Energies -707.485684 Eh
Sum of electronic and thermal Enthalpies -707.484740 Eh
Sum of electronic and thermal Free Energies -707.555556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6381 1.8025 0.0351 3.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5030 -109.6029 -113.6410 -0.1304 -0.0514 -0.3439

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