GENERAL INFO

Title: 000246626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O
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: -772.110917698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6051 -2.6244 -2.0881 3.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6455 -113.3798 -111.6443 -2.8483 1.1884 -3.2695

JOB |

Energies

Energy Value Units
SCF Done: -772.110924978 Eh
Zero-point correction 0.322680 Eh
Thermal correction to Energy 0.340897 Eh
Thermal correction to Enthalpy 0.341841 Eh
Thermal correction to Gibbs Free Energy 0.276026 Eh
Sum of electronic and zero-point Energies -771.788245 Eh
Sum of electronic and thermal Energies -771.770028 Eh
Sum of electronic and thermal Enthalpies -771.769084 Eh
Sum of electronic and thermal Free Energies -771.834899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4787 3.3746 -0.0425 3.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1489 -116.0170 -109.5257 0.7681 -1.7202 0.3030

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