GENERAL INFO

Title: 000262642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O2
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: -846.048746999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5896 1.8690 -0.1133 3.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1812 -108.0570 -121.0697 -0.5649 0.1457 -0.2843

JOB |

Energies

Energy Value Units
SCF Done: -846.048768584 Eh
Zero-point correction 0.306189 Eh
Thermal correction to Energy 0.323307 Eh
Thermal correction to Enthalpy 0.324251 Eh
Thermal correction to Gibbs Free Energy 0.261967 Eh
Sum of electronic and zero-point Energies -845.742579 Eh
Sum of electronic and thermal Energies -845.725462 Eh
Sum of electronic and thermal Enthalpies -845.724518 Eh
Sum of electronic and thermal Free Energies -845.786801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6372 1.8044 0.0190 3.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1911 -108.1338 -121.0738 -0.4143 0.0244 -0.0530

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