GENERAL INFO

Title: 000250967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O2
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: -806.818232436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3764 1.5461 0.0527 1.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8718 -109.2033 -106.8120 -7.1924 -2.1836 0.3227

JOB |

Energies

Energy Value Units
SCF Done: -806.818205171 Eh
Zero-point correction 0.283396 Eh
Thermal correction to Energy 0.299070 Eh
Thermal correction to Enthalpy 0.300015 Eh
Thermal correction to Gibbs Free Energy 0.238067 Eh
Sum of electronic and zero-point Energies -806.534809 Eh
Sum of electronic and thermal Energies -806.519135 Eh
Sum of electronic and thermal Enthalpies -806.518191 Eh
Sum of electronic and thermal Free Energies -806.580138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3787 1.5466 0.0010 1.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9756 -109.0247 -106.7505 -7.2396 -2.0862 0.5740

Report data Creative Commons License
This HTML file Creative Commons License