GENERAL INFO

Title: 000089343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58133
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: -730.661276159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3705 -0.2976 1.0214 2.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3249 -91.9062 -107.2522 13.0343 3.3162 -3.6036

JOB |

Energies

Energy Value Units
SCF Done: -730.661275966 Eh
Zero-point correction 0.269048 Eh
Thermal correction to Energy 0.284714 Eh
Thermal correction to Enthalpy 0.285659 Eh
Thermal correction to Gibbs Free Energy 0.224086 Eh
Sum of electronic and zero-point Energies -730.392228 Eh
Sum of electronic and thermal Energies -730.376561 Eh
Sum of electronic and thermal Enthalpies -730.375617 Eh
Sum of electronic and thermal Free Energies -730.437190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3618 -0.2526 -1.0533 2.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3540 -92.3965 -107.2110 -12.7661 2.9266 3.8806

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