GENERAL INFO

Title: 000287648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O2
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: -847.237907361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7971 -1.3825 1.6471 2.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6114 -125.2588 -122.0547 -0.3981 -5.2844 -5.0399

JOB |

Energies

Energy Value Units
SCF Done: -847.237852848 Eh
Zero-point correction 0.332831 Eh
Thermal correction to Energy 0.350745 Eh
Thermal correction to Enthalpy 0.351689 Eh
Thermal correction to Gibbs Free Energy 0.285138 Eh
Sum of electronic and zero-point Energies -846.905022 Eh
Sum of electronic and thermal Energies -846.887108 Eh
Sum of electronic and thermal Enthalpies -846.886164 Eh
Sum of electronic and thermal Free Energies -846.952715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8008 -0.6851 2.0371 2.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4659 -128.2771 -119.4429 -1.7999 -4.6514 -2.6662

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