GENERAL INFO

Title: 000173687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 2
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: -730.665978808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5068 -2.1198 -0.4898 2.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5248 -93.5165 -106.9318 11.8961 -4.2897 -0.0722

JOB |

Energies

Energy Value Units
SCF Done: -730.665984689 Eh
Zero-point correction 0.268857 Eh
Thermal correction to Energy 0.284764 Eh
Thermal correction to Enthalpy 0.285708 Eh
Thermal correction to Gibbs Free Energy 0.222538 Eh
Sum of electronic and zero-point Energies -730.397128 Eh
Sum of electronic and thermal Energies -730.381220 Eh
Sum of electronic and thermal Enthalpies -730.380276 Eh
Sum of electronic and thermal Free Energies -730.443447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4837 2.1461 0.4435 2.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3199 -93.7569 -106.9913 -11.7005 4.2367 -0.1467

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