GENERAL INFO

Title: 000282414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O2
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: -844.858570954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 7.5166 0.0011 7.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5600 -129.4299 -119.2327 -0.0018 -2.6913 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -844.858572322 Eh
Zero-point correction 0.284362 Eh
Thermal correction to Energy 0.302769 Eh
Thermal correction to Enthalpy 0.303713 Eh
Thermal correction to Gibbs Free Energy 0.238345 Eh
Sum of electronic and zero-point Energies -844.574210 Eh
Sum of electronic and thermal Energies -844.555803 Eh
Sum of electronic and thermal Enthalpies -844.554859 Eh
Sum of electronic and thermal Free Energies -844.620228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -7.5166 -0.0003 7.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6809 -131.1066 -119.1115 -0.0027 3.2509 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License