GENERAL INFO

Title: 000182866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113692
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: -921.197368656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1941 -3.1901 -0.0984 3.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2058 -115.9118 -126.7506 -6.9670 -1.7939 1.0033

JOB |

Energies

Energy Value Units
SCF Done: -921.197420303 Eh
Zero-point correction 0.312433 Eh
Thermal correction to Energy 0.331093 Eh
Thermal correction to Enthalpy 0.332037 Eh
Thermal correction to Gibbs Free Energy 0.264587 Eh
Sum of electronic and zero-point Energies -920.884987 Eh
Sum of electronic and thermal Energies -920.866327 Eh
Sum of electronic and thermal Enthalpies -920.865383 Eh
Sum of electronic and thermal Free Energies -920.932834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0040 3.2566 0.0326 3.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2431 -114.4632 -126.8690 -7.9276 0.0288 -0.0647

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