GENERAL INFO

Title: 000226169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134061
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: -847.261216650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2417 0.7148 -1.1479 1.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9319 -116.2130 -117.8696 0.3627 5.7919 -1.4139

JOB |

Energies

Energy Value Units
SCF Done: -847.261214963 Eh
Zero-point correction 0.330926 Eh
Thermal correction to Energy 0.350214 Eh
Thermal correction to Enthalpy 0.351158 Eh
Thermal correction to Gibbs Free Energy 0.280399 Eh
Sum of electronic and zero-point Energies -846.930289 Eh
Sum of electronic and thermal Energies -846.911001 Eh
Sum of electronic and thermal Enthalpies -846.910057 Eh
Sum of electronic and thermal Free Energies -846.980816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2360 0.6841 1.1675 1.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9183 -116.3481 -117.7695 -0.8467 5.6016 1.2695

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