GENERAL INFO

Title: 000003247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 2
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: -847.237028214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1551 -2.9478 -0.4066 3.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7037 -111.1822 -117.9912 1.9017 -10.0780 -4.4333

JOB |

Energies

Energy Value Units
SCF Done: -847.237022458 Eh
Zero-point correction 0.332945 Eh
Thermal correction to Energy 0.350239 Eh
Thermal correction to Enthalpy 0.351183 Eh
Thermal correction to Gibbs Free Energy 0.288771 Eh
Sum of electronic and zero-point Energies -846.904078 Eh
Sum of electronic and thermal Energies -846.886783 Eh
Sum of electronic and thermal Enthalpies -846.885839 Eh
Sum of electronic and thermal Free Energies -846.948251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1747 2.9046 -0.5774 3.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4400 -110.7213 -118.4492 2.8311 9.8840 3.8808

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