GENERAL INFO

Title: 000261686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O2
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: -807.978388077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2773 1.3295 -1.7014 2.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3476 -113.1448 -110.4894 -6.7231 -0.8004 0.5253

JOB |

Energies

Energy Value Units
SCF Done: -807.978434595 Eh
Zero-point correction 0.306618 Eh
Thermal correction to Energy 0.321856 Eh
Thermal correction to Enthalpy 0.322800 Eh
Thermal correction to Gibbs Free Energy 0.262568 Eh
Sum of electronic and zero-point Energies -807.671816 Eh
Sum of electronic and thermal Energies -807.656579 Eh
Sum of electronic and thermal Enthalpies -807.655635 Eh
Sum of electronic and thermal Free Energies -807.715867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2862 1.4414 1.6059 2.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5436 -112.9493 -110.5178 6.9233 -1.2117 -0.3600

Report data Creative Commons License
This HTML file Creative Commons License