GENERAL INFO

Title: 000261622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21BrO4
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: -1011.51432601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7828 -7.2920 -2.5046 8.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8727 -152.6128 -151.2105 -0.8724 2.6910 1.6339

JOB |

Energies

Energy Value Units
SCF Done: -1011.51423490 Eh
Zero-point correction 0.352896 Eh
Thermal correction to Energy 0.375050 Eh
Thermal correction to Enthalpy 0.375994 Eh
Thermal correction to Gibbs Free Energy 0.301760 Eh
Sum of electronic and zero-point Energies -1011.161339 Eh
Sum of electronic and thermal Energies -1011.139185 Eh
Sum of electronic and thermal Enthalpies -1011.138241 Eh
Sum of electronic and thermal Free Energies -1011.212474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3576 5.5712 -4.1418 8.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6883 -150.0438 -151.7641 0.4114 -0.4913 -1.9084

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