GENERAL INFO

Title: 000067390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 Br 1 O 3
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: -976.793726322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8203 -0.3490 -2.0606 2.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0287 -133.4074 -153.1947 17.8584 4.9214 4.9296

JOB |

Energies

Energy Value Units
SCF Done: -976.793763513 Eh
Zero-point correction 0.400610 Eh
Thermal correction to Energy 0.422942 Eh
Thermal correction to Enthalpy 0.423887 Eh
Thermal correction to Gibbs Free Energy 0.349438 Eh
Sum of electronic and zero-point Energies -976.393153 Eh
Sum of electronic and thermal Energies -976.370821 Eh
Sum of electronic and thermal Enthalpies -976.369877 Eh
Sum of electronic and thermal Free Energies -976.444325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8191 0.4711 2.0365 2.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8655 -137.2972 -146.0451 -14.2016 10.0061 -10.2732

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