GENERAL INFO

Title: 000258427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19BrO2
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: -860.010647197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5046 -0.1515 1.6590 3.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0944 -126.9693 -131.5810 -13.7073 -5.7119 0.5522

JOB |

Energies

Energy Value Units
SCF Done: -860.010574288 Eh
Zero-point correction 0.324004 Eh
Thermal correction to Energy 0.342950 Eh
Thermal correction to Enthalpy 0.343894 Eh
Thermal correction to Gibbs Free Energy 0.272677 Eh
Sum of electronic and zero-point Energies -859.686570 Eh
Sum of electronic and thermal Energies -859.667624 Eh
Sum of electronic and thermal Enthalpies -859.666680 Eh
Sum of electronic and thermal Free Energies -859.737898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6239 -0.6837 1.3011 3.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6711 -120.4712 -130.4171 -8.8611 -0.8918 2.8780

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