GENERAL INFO

Title: 000101220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -959.195081420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 1.1908 -0.1675 1.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8136 -131.1596 -136.7653 -0.0083 0.0845 -0.5427

JOB |

Energies

Energy Value Units
SCF Done: -959.195064679 Eh
Zero-point correction 0.316232 Eh
Thermal correction to Energy 0.337140 Eh
Thermal correction to Enthalpy 0.338084 Eh
Thermal correction to Gibbs Free Energy 0.263839 Eh
Sum of electronic and zero-point Energies -958.878833 Eh
Sum of electronic and thermal Energies -958.857925 Eh
Sum of electronic and thermal Enthalpies -958.856980 Eh
Sum of electronic and thermal Free Energies -958.931226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -1.2025 0.0211 1.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8119 -131.1585 -136.8102 0.0006 -0.0963 0.0604

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