GENERAL INFO

Title: 000129664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -921.165528287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0781 7.4553 0.4680 7.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3207 -138.9918 -121.3039 8.3965 3.1701 -3.3991

JOB |

Energies

Energy Value Units
SCF Done: -921.165533038 Eh
Zero-point correction 0.311645 Eh
Thermal correction to Energy 0.330891 Eh
Thermal correction to Enthalpy 0.331835 Eh
Thermal correction to Gibbs Free Energy 0.264154 Eh
Sum of electronic and zero-point Energies -920.853888 Eh
Sum of electronic and thermal Energies -920.834642 Eh
Sum of electronic and thermal Enthalpies -920.833698 Eh
Sum of electronic and thermal Free Energies -920.901379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1245 -7.4503 -0.3142 7.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0133 -139.5963 -121.1530 -9.7760 -2.9658 -2.7599

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