GENERAL INFO

Title: 000230024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19BrO3
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: -935.163807561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8275 -0.5496 -2.1096 2.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6612 -135.5504 -135.8591 -6.3178 5.8028 -11.9736

JOB |

Energies

Energy Value Units
SCF Done: -935.163773983 Eh
Zero-point correction 0.324197 Eh
Thermal correction to Energy 0.346146 Eh
Thermal correction to Enthalpy 0.347090 Eh
Thermal correction to Gibbs Free Energy 0.269714 Eh
Sum of electronic and zero-point Energies -934.839577 Eh
Sum of electronic and thermal Energies -934.817628 Eh
Sum of electronic and thermal Enthalpies -934.816684 Eh
Sum of electronic and thermal Free Energies -934.894060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3325 0.1520 1.6210 2.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6673 -134.5819 -133.1474 7.6118 -4.4261 -11.5756

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