GENERAL INFO

Title: 000251335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2
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: -730.645107976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6447 0.2412 -0.4087 0.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5009 -101.1333 -95.2878 3.9439 -3.2118 -7.9311

JOB |

Energies

Energy Value Units
SCF Done: -730.645116604 Eh
Zero-point correction 0.269508 Eh
Thermal correction to Energy 0.285171 Eh
Thermal correction to Enthalpy 0.286115 Eh
Thermal correction to Gibbs Free Energy 0.222457 Eh
Sum of electronic and zero-point Energies -730.375608 Eh
Sum of electronic and thermal Energies -730.359946 Eh
Sum of electronic and thermal Enthalpies -730.359001 Eh
Sum of electronic and thermal Free Energies -730.422660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6192 -0.5044 0.0557 0.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7524 -89.4667 -106.7637 -4.7093 -0.5562 0.4597

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