GENERAL INFO

Title: 000162150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -920.023154632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9062 -3.0031 -0.2496 3.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1148 -130.6706 -115.3378 9.0332 -5.2601 -0.6658

JOB |

Energies

Energy Value Units
SCF Done: -920.023122372 Eh
Zero-point correction 0.290947 Eh
Thermal correction to Energy 0.309517 Eh
Thermal correction to Enthalpy 0.310462 Eh
Thermal correction to Gibbs Free Energy 0.241837 Eh
Sum of electronic and zero-point Energies -919.732175 Eh
Sum of electronic and thermal Energies -919.713605 Eh
Sum of electronic and thermal Enthalpies -919.712661 Eh
Sum of electronic and thermal Free Energies -919.781286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8198 -2.9843 -0.5670 3.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0529 -131.2250 -116.1623 8.6064 -3.4039 -2.0819

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