GENERAL INFO

Title: 000075979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47668
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: -730.646113234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.2809 -0.0018 0.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3074 -88.1064 -103.8264 -0.0135 -0.8243 0.1917

JOB |

Energies

Energy Value Units
SCF Done: -730.646093003 Eh
Zero-point correction 0.269727 Eh
Thermal correction to Energy 0.284296 Eh
Thermal correction to Enthalpy 0.285240 Eh
Thermal correction to Gibbs Free Energy 0.224249 Eh
Sum of electronic and zero-point Energies -730.376366 Eh
Sum of electronic and thermal Energies -730.361797 Eh
Sum of electronic and thermal Enthalpies -730.360853 Eh
Sum of electronic and thermal Free Energies -730.421844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.2809 -0.0008 0.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4170 -88.0685 -103.7196 0.0039 -1.4253 -0.0557

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