GENERAL INFO

Title: 000282466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191234
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: -847.212877101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3040 -1.7219 1.2641 2.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8097 -117.9887 -114.6403 -1.9328 1.0361 4.7155

JOB |

Energies

Energy Value Units
SCF Done: -847.212744108 Eh
Zero-point correction 0.332828 Eh
Thermal correction to Energy 0.349126 Eh
Thermal correction to Enthalpy 0.350070 Eh
Thermal correction to Gibbs Free Energy 0.289294 Eh
Sum of electronic and zero-point Energies -846.879916 Eh
Sum of electronic and thermal Energies -846.863618 Eh
Sum of electronic and thermal Enthalpies -846.862674 Eh
Sum of electronic and thermal Free Energies -846.923450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3199 -1.8475 1.0671 2.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7294 -118.9117 -113.6256 -1.7760 0.6600 4.1955

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