GENERAL INFO

Title: 000278663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O2
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: -848.453257878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 3.2630 -0.0622 3.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7380 -105.1722 -125.5865 0.0506 2.3938 -0.3899

JOB |

Energies

Energy Value Units
SCF Done: -848.453258630 Eh
Zero-point correction 0.349465 Eh
Thermal correction to Energy 0.370975 Eh
Thermal correction to Enthalpy 0.371919 Eh
Thermal correction to Gibbs Free Energy 0.297152 Eh
Sum of electronic and zero-point Energies -848.103794 Eh
Sum of electronic and thermal Energies -848.082284 Eh
Sum of electronic and thermal Enthalpies -848.081340 Eh
Sum of electronic and thermal Free Energies -848.156106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -3.2636 -0.0005 3.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7372 -105.2166 -125.5947 0.0001 -2.3918 0.0034

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