GENERAL INFO

Title: 000288964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17BrO
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: -821.732122221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6606 1.8548 -0.9968 2.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8156 -134.5216 -136.7815 15.0741 4.0057 2.1623

JOB |

Energies

Energy Value Units
SCF Done: -821.732151777 Eh
Zero-point correction 0.300592 Eh
Thermal correction to Energy 0.319316 Eh
Thermal correction to Enthalpy 0.320261 Eh
Thermal correction to Gibbs Free Energy 0.252017 Eh
Sum of electronic and zero-point Energies -821.431560 Eh
Sum of electronic and thermal Energies -821.412835 Eh
Sum of electronic and thermal Enthalpies -821.411891 Eh
Sum of electronic and thermal Free Energies -821.480135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3369 -1.8451 1.1638 2.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6543 -130.0695 -137.4150 -18.9226 -1.0375 2.5328

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