GENERAL INFO

Title: 000285642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179124
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: -921.185664643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4513 -1.4082 1.2152 2.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1943 -98.6776 -131.1269 12.8133 2.8577 3.0733

JOB |

Energies

Energy Value Units
SCF Done: -921.185645168 Eh
Zero-point correction 0.311169 Eh
Thermal correction to Energy 0.331251 Eh
Thermal correction to Enthalpy 0.332196 Eh
Thermal correction to Gibbs Free Energy 0.257490 Eh
Sum of electronic and zero-point Energies -920.874477 Eh
Sum of electronic and thermal Energies -920.854394 Eh
Sum of electronic and thermal Enthalpies -920.853450 Eh
Sum of electronic and thermal Free Energies -920.928155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7278 1.0422 -1.2224 2.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9871 -103.5062 -130.9645 -13.7251 -3.1118 1.1949

Report data Creative Commons License
This HTML file Creative Commons License