GENERAL INFO

Title: 000040816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27828
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: -921.204148430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9526 -0.5309 2.6328 3.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8993 -109.8686 -122.8950 -2.3773 8.0845 0.4829

JOB |

Energies

Energy Value Units
SCF Done: -921.204150894 Eh
Zero-point correction 0.312700 Eh
Thermal correction to Energy 0.331079 Eh
Thermal correction to Enthalpy 0.332023 Eh
Thermal correction to Gibbs Free Energy 0.265071 Eh
Sum of electronic and zero-point Energies -920.891451 Eh
Sum of electronic and thermal Energies -920.873072 Eh
Sum of electronic and thermal Enthalpies -920.872127 Eh
Sum of electronic and thermal Free Energies -920.939080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1461 -0.3966 -2.4249 3.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0452 -109.9019 -121.6020 2.0408 8.6850 0.3597

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