GENERAL INFO

Title: 000240544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O3
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: -960.414961193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1704 6.0812 -1.3817 6.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3473 -141.3195 -131.7017 8.9622 -9.2202 7.1662

JOB |

Energies

Energy Value Units
SCF Done: -960.414916405 Eh
Zero-point correction 0.342077 Eh
Thermal correction to Energy 0.361031 Eh
Thermal correction to Enthalpy 0.361975 Eh
Thermal correction to Gibbs Free Energy 0.293362 Eh
Sum of electronic and zero-point Energies -960.072839 Eh
Sum of electronic and thermal Energies -960.053885 Eh
Sum of electronic and thermal Enthalpies -960.052941 Eh
Sum of electronic and thermal Free Energies -960.121554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2815 -6.2269 0.2569 6.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7937 -143.2417 -129.4733 -12.1272 7.5152 4.5998

Report data Creative Commons License
This HTML file Creative Commons License