GENERAL INFO

Title: 000223493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrO
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: -629.069203503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3953 -2.0837 0.1636 2.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8225 -105.6107 -103.1242 0.2658 5.1995 -2.4051

JOB |

Energies

Energy Value Units
SCF Done: -629.069192247 Eh
Zero-point correction 0.226408 Eh
Thermal correction to Energy 0.241542 Eh
Thermal correction to Enthalpy 0.242487 Eh
Thermal correction to Gibbs Free Energy 0.181039 Eh
Sum of electronic and zero-point Energies -628.842784 Eh
Sum of electronic and thermal Energies -628.827650 Eh
Sum of electronic and thermal Enthalpies -628.826706 Eh
Sum of electronic and thermal Free Energies -628.888153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0944 1.5224 -1.4829 2.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2738 -97.8800 -107.2864 -5.0472 -3.6707 1.0230

Report data Creative Commons License
This HTML file Creative Commons License