GENERAL INFO

Title: 000227267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -578.403681330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9645 0.1126 -0.1352 2.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5489 -75.9624 -80.2297 -0.0362 -1.5551 -7.1672

JOB |

Energies

Energy Value Units
SCF Done: -578.403668174 Eh
Zero-point correction 0.245386 Eh
Thermal correction to Energy 0.258120 Eh
Thermal correction to Enthalpy 0.259064 Eh
Thermal correction to Gibbs Free Energy 0.207776 Eh
Sum of electronic and zero-point Energies -578.158282 Eh
Sum of electronic and thermal Energies -578.145548 Eh
Sum of electronic and thermal Enthalpies -578.144604 Eh
Sum of electronic and thermal Free Energies -578.195892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9632 0.1517 0.1251 2.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5607 -75.7398 -80.4453 -0.0139 -1.6885 7.0768

Report data Creative Commons License
This HTML file Creative Commons License