GENERAL INFO

Title: 000257999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O
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: -732.819200078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4497 1.3434 0.3795 1.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4098 -99.5054 -108.7388 1.7202 0.9546 -3.8667

JOB |

Energies

Energy Value Units
SCF Done: -732.819183296 Eh
Zero-point correction 0.296537 Eh
Thermal correction to Energy 0.314284 Eh
Thermal correction to Enthalpy 0.315228 Eh
Thermal correction to Gibbs Free Energy 0.246964 Eh
Sum of electronic and zero-point Energies -732.522646 Eh
Sum of electronic and thermal Energies -732.504899 Eh
Sum of electronic and thermal Enthalpies -732.503955 Eh
Sum of electronic and thermal Free Energies -732.572220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4464 -1.3583 -0.3268 1.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2963 -99.8322 -108.4459 -1.5607 -0.6460 -4.3496

Report data Creative Commons License
This HTML file Creative Commons License