GENERAL INFO

Title: 000124429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 3
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: -881.955166742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3194 -0.0055 -0.2915 0.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5591 -104.6031 -110.4834 0.2837 3.2273 -0.2501

JOB |

Energies

Energy Value Units
SCF Done: -881.955155690 Eh
Zero-point correction 0.285728 Eh
Thermal correction to Energy 0.303430 Eh
Thermal correction to Enthalpy 0.304374 Eh
Thermal correction to Gibbs Free Energy 0.234830 Eh
Sum of electronic and zero-point Energies -881.669428 Eh
Sum of electronic and thermal Energies -881.651726 Eh
Sum of electronic and thermal Enthalpies -881.650782 Eh
Sum of electronic and thermal Free Energies -881.720326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3220 0.0085 0.2886 0.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6310 -104.5873 -110.5617 -0.1211 -3.1552 -0.0640

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