GENERAL INFO

Title: 000151293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 1
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: -655.548671642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6346 0.0661 -0.2064 2.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5729 -87.0847 -95.5780 -4.2759 1.6501 -0.3963

JOB |

Energies

Energy Value Units
SCF Done: -655.548656470 Eh
Zero-point correction 0.266513 Eh
Thermal correction to Energy 0.280584 Eh
Thermal correction to Enthalpy 0.281528 Eh
Thermal correction to Gibbs Free Energy 0.225599 Eh
Sum of electronic and zero-point Energies -655.282144 Eh
Sum of electronic and thermal Energies -655.268072 Eh
Sum of electronic and thermal Enthalpies -655.267128 Eh
Sum of electronic and thermal Free Energies -655.323057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6329 0.2127 0.1116 2.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5935 -87.7021 -95.2790 4.7221 0.6837 -1.4518

Report data Creative Commons License
This HTML file Creative Commons License