GENERAL INFO

Title: 000297934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O3
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: -885.541506902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8885 -1.6478 -1.1368 3.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2460 -125.6675 -121.3324 4.4735 4.2257 2.4383

JOB |

Energies

Energy Value Units
SCF Done: -885.541493838 Eh
Zero-point correction 0.353063 Eh
Thermal correction to Energy 0.372757 Eh
Thermal correction to Enthalpy 0.373701 Eh
Thermal correction to Gibbs Free Energy 0.301065 Eh
Sum of electronic and zero-point Energies -885.188430 Eh
Sum of electronic and thermal Energies -885.168737 Eh
Sum of electronic and thermal Enthalpies -885.167793 Eh
Sum of electronic and thermal Free Energies -885.240429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9001 -1.4388 1.3644 3.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4844 -126.4096 -120.4817 -3.8120 4.9681 -1.6540

Report data Creative Commons License
This HTML file Creative Commons License