GENERAL INFO

Title: 000075228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49238
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: -730.651047584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.4930 0.0009 0.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4708 -93.6916 -95.5173 0.0040 0.0033 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -730.651047490 Eh
Zero-point correction 0.268346 Eh
Thermal correction to Energy 0.284270 Eh
Thermal correction to Enthalpy 0.285214 Eh
Thermal correction to Gibbs Free Energy 0.224295 Eh
Sum of electronic and zero-point Energies -730.382701 Eh
Sum of electronic and thermal Energies -730.366777 Eh
Sum of electronic and thermal Enthalpies -730.365833 Eh
Sum of electronic and thermal Free Energies -730.426752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.4930 0.0017 0.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4708 -93.7983 -95.5173 0.0002 0.0035 0.0005

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