GENERAL INFO

Title: 000254919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156960
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: -921.179186189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2674 0.8031 1.8297 3.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3264 -103.9519 -128.3951 3.9372 10.9887 -5.6687

JOB |

Energies

Energy Value Units
SCF Done: -921.179204099 Eh
Zero-point correction 0.313463 Eh
Thermal correction to Energy 0.331905 Eh
Thermal correction to Enthalpy 0.332850 Eh
Thermal correction to Gibbs Free Energy 0.266794 Eh
Sum of electronic and zero-point Energies -920.865741 Eh
Sum of electronic and thermal Energies -920.847299 Eh
Sum of electronic and thermal Enthalpies -920.846355 Eh
Sum of electronic and thermal Free Energies -920.912410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4529 -0.9196 -1.5084 3.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7591 -105.6358 -124.5259 -4.6773 -10.8258 -8.1954

Report data Creative Commons License
This HTML file Creative Commons License