GENERAL INFO

Title: 000287238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O
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: -731.638814658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2333 0.1874 2.6752 2.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6469 -99.7298 -105.3564 1.9194 -5.0115 5.2543

JOB |

Energies

Energy Value Units
SCF Done: -731.638720539 Eh
Zero-point correction 0.277800 Eh
Thermal correction to Energy 0.292752 Eh
Thermal correction to Enthalpy 0.293697 Eh
Thermal correction to Gibbs Free Energy 0.234484 Eh
Sum of electronic and zero-point Energies -731.360920 Eh
Sum of electronic and thermal Energies -731.345968 Eh
Sum of electronic and thermal Enthalpies -731.345024 Eh
Sum of electronic and thermal Free Energies -731.404236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2133 0.1698 -2.6854 2.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3997 -99.7557 -105.7269 -1.6379 -4.7548 -5.2761

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