GENERAL INFO

Title: 000118879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 3
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: -922.385155113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0492 -2.0497 3.2399 3.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9356 -126.0535 -121.4836 6.6155 -13.2886 -5.8162

JOB |

Energies

Energy Value Units
SCF Done: -922.385137650 Eh
Zero-point correction 0.333784 Eh
Thermal correction to Energy 0.353614 Eh
Thermal correction to Enthalpy 0.354558 Eh
Thermal correction to Gibbs Free Energy 0.283012 Eh
Sum of electronic and zero-point Energies -922.051354 Eh
Sum of electronic and thermal Energies -922.031524 Eh
Sum of electronic and thermal Enthalpies -922.030579 Eh
Sum of electronic and thermal Free Energies -922.102126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0731 -3.8172 -0.2782 3.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6965 -115.9300 -129.9022 15.1990 -1.0674 0.8098

Report data Creative Commons License
This HTML file Creative Commons License