GENERAL INFO

Title: 000287199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23BrO
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: -673.099711750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3890 1.2080 4.9689 5.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0860 -114.5719 -121.2570 -4.7066 -2.5644 -3.1932

JOB |

Energies

Energy Value Units
SCF Done: -673.099615125 Eh
Zero-point correction 0.346121 Eh
Thermal correction to Energy 0.363405 Eh
Thermal correction to Enthalpy 0.364350 Eh
Thermal correction to Gibbs Free Energy 0.301139 Eh
Sum of electronic and zero-point Energies -672.753494 Eh
Sum of electronic and thermal Energies -672.736210 Eh
Sum of electronic and thermal Enthalpies -672.735266 Eh
Sum of electronic and thermal Free Energies -672.798476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4344 2.8525 4.0139 5.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0953 -112.8589 -119.6789 -1.4017 5.1053 -3.0451

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