GENERAL INFO

Title: 000229102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O3
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: -883.119155551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0728 -0.7339 -0.9975 1.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7065 -105.2677 -110.9786 -3.8332 -3.0382 4.8606

JOB |

Energies

Energy Value Units
SCF Done: -883.119164114 Eh
Zero-point correction 0.305352 Eh
Thermal correction to Energy 0.324933 Eh
Thermal correction to Enthalpy 0.325877 Eh
Thermal correction to Gibbs Free Energy 0.253702 Eh
Sum of electronic and zero-point Energies -882.813812 Eh
Sum of electronic and thermal Energies -882.794232 Eh
Sum of electronic and thermal Enthalpies -882.793287 Eh
Sum of electronic and thermal Free Energies -882.865462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1906 0.2186 -1.2059 1.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4051 -114.8404 -106.6511 4.8737 -2.6012 -6.5851

Report data Creative Commons License
This HTML file Creative Commons License