GENERAL INFO

Title: 000221851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19BrO2
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: -707.800064142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1884 -0.4140 -1.7240 2.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5786 -114.0216 -114.1600 2.3226 -3.6720 6.0526

JOB |

Energies

Energy Value Units
SCF Done: -707.799995366 Eh
Zero-point correction 0.294285 Eh
Thermal correction to Energy 0.312803 Eh
Thermal correction to Enthalpy 0.313747 Eh
Thermal correction to Gibbs Free Energy 0.245163 Eh
Sum of electronic and zero-point Energies -707.505710 Eh
Sum of electronic and thermal Energies -707.487193 Eh
Sum of electronic and thermal Enthalpies -707.486248 Eh
Sum of electronic and thermal Free Energies -707.554832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2167 -1.2201 -1.2584 2.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2184 -107.5134 -119.0455 0.6025 -4.0659 3.6716

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