GENERAL INFO

Title: 000299266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O3
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: -921.186132892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6305 -3.2718 1.0001 3.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1911 -130.3860 -119.4084 2.0805 1.5200 6.1689

JOB |

Energies

Energy Value Units
SCF Done: -921.186181308 Eh
Zero-point correction 0.312141 Eh
Thermal correction to Energy 0.331069 Eh
Thermal correction to Enthalpy 0.332013 Eh
Thermal correction to Gibbs Free Energy 0.265721 Eh
Sum of electronic and zero-point Energies -920.874040 Eh
Sum of electronic and thermal Energies -920.855112 Eh
Sum of electronic and thermal Enthalpies -920.854168 Eh
Sum of electronic and thermal Free Energies -920.920460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0438 2.9262 1.5662 3.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8619 -126.6631 -121.8232 4.9631 0.7691 -7.1023

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