GENERAL INFO

Title: 000149056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 1
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: -654.302051537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4582 0.0372 2.2268 2.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2056 -86.7373 -97.8587 -0.2957 -10.6988 5.8525

JOB |

Energies

Energy Value Units
SCF Done: -654.302047077 Eh
Zero-point correction 0.242397 Eh
Thermal correction to Energy 0.256068 Eh
Thermal correction to Enthalpy 0.257012 Eh
Thermal correction to Gibbs Free Energy 0.201022 Eh
Sum of electronic and zero-point Energies -654.059650 Eh
Sum of electronic and thermal Energies -654.045979 Eh
Sum of electronic and thermal Enthalpies -654.045035 Eh
Sum of electronic and thermal Free Energies -654.101025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4754 1.2298 1.8524 2.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2633 -84.8649 -99.4566 -5.8991 -8.8783 -2.5338

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