GENERAL INFO

Title: 000244781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O2
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: -806.783287630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5056 -0.8616 -1.4403 1.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9251 -107.2566 -111.2522 -9.1673 -5.3797 -0.2186

JOB |

Energies

Energy Value Units
SCF Done: -806.783246993 Eh
Zero-point correction 0.278721 Eh
Thermal correction to Energy 0.295612 Eh
Thermal correction to Enthalpy 0.296557 Eh
Thermal correction to Gibbs Free Energy 0.230167 Eh
Sum of electronic and zero-point Energies -806.504526 Eh
Sum of electronic and thermal Energies -806.487635 Eh
Sum of electronic and thermal Enthalpies -806.486690 Eh
Sum of electronic and thermal Free Energies -806.553080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5516 0.9898 -1.3373 1.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0270 -107.3854 -110.7484 -9.4290 4.7738 0.1798

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